3-(2,5-dimethylbenzoyl)-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: 623222
• 分子式: C25H28N4O4S
• 平均质量: 480.57922
• 单一同位素质量: 480.1831264
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1c(ccc(c1)C)C)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscn1)C)CCN(CC2)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C25H28N4O4S/c1-16-5-6-17(2)19(11-16)24(31)28-8-7-20-23(21(33-4)12-22(30)29(20)10-9-28)25(32)27(3)13-18-14-34-15-26-18/h5-6,11-12,14-15H,7-10,13H2,1-4H3
• InChIKey: NVQYIGCBEJRFSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethylbenzoyl)-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-(2,5-dimethylbenzoyl)-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-(2,5-dimethylbenzoyl)-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): 1.3546634
• LogD (pH = 7.4): 1.3548068
• Log P: 1.3548086
• 摩尔折射率: 133.5092 cm^3
• 极化性: 49.21657 Å^3
• 极化表面积: 83.05 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: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -4.08
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4