3-(3,5-dimethylbenzoyl)-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: 416984
• 分子式: C25H27N3O4S
• 平均质量: 465.56458
• 单一同位素质量: 465.17222736
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(cc(c1)C)C)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C25H27N3O4S/c1-16-10-17(2)12-19(11-16)25(31)27-6-4-20-23(24(30)26-14-18-5-9-33-15-18)21(32-3)13-22(29)28(20)8-7-27/h5,9-13,15H,4,6-8,14H2,1-3H3,(H,26,30)
• InChIKey: PPBSFKZGOSRJTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylbenzoyl)-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-(3,5-dimethylbenzoyl)-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(3,5-dimethylbenzoyl)-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: 14.811863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1713088
• LogD (pH = 7.4): 2.1713097
• Log P: 2.1713097
• 摩尔折射率: 131.0321 cm^3
• 极化性: 48.23108 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -6.31
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4