3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-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: 504750
• Molecular Formular: C24H29N5O4
• Molecular Mass: 451.51816
• Monoisotopic Mass: 451.22195443
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C=C/c1occc1)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)C/C=C/c1ccco1
• InChI: InChI=1S/C24H29N5O4/c1-32-21-17-22(30)29-15-14-27(10-2-5-19-6-3-16-33-19)12-7-20(29)23(21)24(31)26-8-4-11-28-13-9-25-18-28/h2-3,5-6,9,13,16-18H,4,7-8,10-12,14-15H2,1H3,(H,26,31)/b5-2+
• InChIKey: ZPXJRCLQKKYDJH-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-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-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-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-[(2E)-3-(2-furyl)-2-propen-1-yl]-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: 15.1907
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4957198
• LogD (pH = 7.4): -0.18357724
• Log P: -0.07999472
• Molar Refractivity: 128.4176 cm^3
• Polarizability: 47.461727 Å^3
• Polar Surface Area: 92.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.22
• LOG S: -3.93
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 8