N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 839414
• Molecular Formular: C27H33N5O4
• Molecular Mass: 491.58202
• Monoisotopic Mass: 491.25325456
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C=C/c1ccc(cc1)OC)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)C/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C27H33N5O4/c1-35-22-8-6-21(7-9-22)5-3-13-30-15-10-23-26(24(36-2)19-25(33)32(23)18-17-30)27(34)29-11-4-14-31-16-12-28-20-31/h3,5-9,12,16,19-20H,4,10-11,13-15,17-18H2,1-2H3,(H,29,34)/b5-3+
• InChIKey: QSMCLZKCVOYADC-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-9-methoxy-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-3-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.277399
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1222979
• LogD (pH = 7.4): 0.5417137
• Log P: 0.70208734
• Molar Refractivity: 142.4899 cm^3
• Polarizability: 53.093094 Å^3
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.11
• LOG S: -4.41
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 8