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编号: 517973
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• Acid pKa: 15.08776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.79408413
• LogD (pH = 7.4): 0.97963077
• Log P: 1.8776467
• 摩尔折射率: 132.227 cm^3
• 极化性: 49.55898 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.47
• LOG S: -5.25
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5