N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 438831
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc(c(cc1C)C)C)CC2)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C27H35N5O3/c1-19-14-21(3)22(15-20(19)2)17-30-10-6-23-26(24(35-4)16-25(33)32(23)13-12-30)27(34)29-7-5-9-31-11-8-28-18-31/h8,11,14-16,18H,5-7,9-10,12-13,17H2,1-4H3,(H,29,34)
• InChIKey: UOVPQIIWHHGVGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-9-methoxy-7-oxo-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-3-(2,4,5-trimethylbenzyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.20422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1264532
• LogD (pH = 7.4): 1.0900611
• Log P: 1.7901071
• 摩尔折射率: 140.8317 cm^3
• 极化性: 52.347385 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.31
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 7