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

• ChemBase ID: 710962
• Molecular Formular: C24H29N5O3
• Molecular Mass: 435.51876
• Monoisotopic Mass: 435.22703981
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccccc1)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C24H29N5O3/c1-32-21-16-22(30)29-15-14-27(17-19-6-3-2-4-7-19)12-8-20(29)23(21)24(31)26-9-5-11-28-13-10-25-18-28/h2-4,6-7,10,13,16,18H,5,8-9,11-12,14-15,17H2,1H3,(H,26,31)
• InChIKey: MVCXRYONEMEFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.231274
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.338401
• LogD (pH = 7.4): -0.21137033
• Log P: 0.24984296
• Molar Refractivity: 125.7081 cm^3
• Polarizability: 47.057453 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.57
• LOG S: -3.9
• Polar Surface Area: 81.39 Å^2
• Rotatable Bonds: 7