3-cyclobutanecarbonyl-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: 332781
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CCC1)CC2)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc(cc1)OC)CCN(CC2)C(=O)C1CCC1
• InChI: InChI=1S/C24H29N3O5/c1-31-18-8-6-16(7-9-18)15-25-23(29)22-19-10-11-26(24(30)17-4-3-5-17)12-13-27(19)21(28)14-20(22)32-2/h6-9,14,17H,3-5,10-13,15H2,1-2H3,(H,25,29)
• InChIKey: BPFWGDICGDTIIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclobutanecarbonyl-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-cyclobutanecarbonyl-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(cyclobutylcarbonyl)-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: 14.963861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5765431
• LogD (pH = 7.4): 0.5765442
• Log P: 0.5765443
• 摩尔折射率: 121.6368 cm^3
• 极化性: 45.831764 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.96
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4