3-[(2,4-dimethylphenyl)methyl]-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 319017
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(cc(cc1)C)C)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscn1)C)CCN(CC2)Cc1ccc(cc1C)C
• InChI: InChI=1S/C25H30N4O3S/c1-17-5-6-19(18(2)11-17)13-28-8-7-21-24(22(32-4)12-23(30)29(21)10-9-28)25(31)27(3)14-20-15-33-16-26-20/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3
• InChIKey: GTPIVOYJJGWQSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,4-dimethylphenyl)methyl]-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(2,4-dimethylphenyl)methyl]-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2,4-dimethylbenzyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2907297
• LogD (pH = 7.4): 1.4429458
• Log P: 1.9982129
• 摩尔折射率: 133.1801 cm^3
• 极化性: 49.708878 Å^3
• 极化表面积: 65.98 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: 0
• Log P: 2.5
• LOG S: -3.34
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5