3-{[4-(diethylamino)phenyl]methyl}-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 332532
• 分子式: C27H34N4O3S
• 平均质量: 494.64886
• 单一同位素质量: 494.23516197
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(N(CC)CC)cc1)OC)C(=O)NCc1cscc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)NCc1cscc1)OC)CC
• InChI: InChI=1S/C27H34N4O3S/c1-4-30(5-2)22-8-6-20(7-9-22)18-29-12-10-23-26(27(33)28-17-21-11-15-35-19-21)24(34-3)16-25(32)31(23)14-13-29/h6-9,11,15-16,19H,4-5,10,12-14,17-18H2,1-3H3,(H,28,33)
• InChIKey: GVJAWKGNTGWUTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(diethylamino)phenyl]methyl}-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-{[4-(diethylamino)phenyl]methyl}-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[4-(diethylamino)benzyl]-9-methoxy-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.069743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4281961
• LogD (pH = 7.4): 2.2054887
• Log P: 2.6095312
• 摩尔折射率: 144.5464 cm^3
• 极化性: 53.71061 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.42
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5