3-(cyclohex-3-en-1-ylmethyl)-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 517973
• Molecular Formular: C26H33N3O4
• Molecular Mass: 451.55792
• Monoisotopic Mass: 451.24710655
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC1CC=CCC1)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc(cc1)OC)CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C26H33N3O4/c1-32-21-10-8-19(9-11-21)17-27-26(31)25-22-12-13-28(18-20-6-4-3-5-7-20)14-15-29(22)24(30)16-23(25)33-2/h3-4,8-11,16,20H,5-7,12-15,17-18H2,1-2H3,(H,27,31)
• InChIKey: AYDKDZQLAFKOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclohex-3-en-1-ylmethyl)-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-(cyclohex-3-en-1-ylmethyl)-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-(3-cyclohexen-1-ylmethyl)-9-methoxy-N-(4-methoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.08776
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.79408413
• LogD (pH = 7.4): 0.97963077
• Log P: 1.8776467
• Molar Refractivity: 132.227 cm^3
• Polarizability: 49.55898 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.47
• LOG S: -5.25
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5