3-(3-cyclohexylpropanoyl)-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: 490736
• 分子式: C25H34N4O4S
• 平均质量: 486.62686
• 单一同位素质量: 486.23007659
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CCC1CCCCC1)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscn1)C)CCN(CC2)C(=O)CCC1CCCCC1
• InChI: InChI=1S/C25H34N4O4S/c1-27(15-19-16-34-17-26-19)25(32)24-20-10-11-28(12-13-29(20)23(31)14-21(24)33-2)22(30)9-8-18-6-4-3-5-7-18/h14,16-18H,3-13,15H2,1-2H3
• InChIKey: JGDBOZXZOKYVQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclohexylpropanoyl)-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-(3-cyclohexylpropanoyl)-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-(3-cyclohexylpropanoyl)-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): 1.2203182
• LogD (pH = 7.4): 1.220462
• Log P: 1.2204638
• 摩尔折射率: 133.1346 cm^3
• 极化性: 50.318485 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.7
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6