3-(2-cyclohexylacetyl)-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: 350493
• 分子式: C24H31N3O4S
• 平均质量: 457.58564
• 单一同位素质量: 457.20352749
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CC1CCCCC1)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(CC2)C(=O)CC1CCCCC1
• InChI: InChI=1S/C24H31N3O4S/c1-31-20-14-22(29)27-11-10-26(21(28)13-17-5-3-2-4-6-17)9-7-19(27)23(20)24(30)25-15-18-8-12-32-16-18/h8,12,14,16-17H,2-7,9-11,13,15H2,1H3,(H,25,30)
• InChIKey: RYORQBDUPMGTNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-cyclohexylacetyl)-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-(2-cyclohexylacetyl)-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(cyclohexylacetyl)-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: 14.8631735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5923948
• LogD (pH = 7.4): 1.5923963
• Log P: 1.5923963
• 摩尔折射率: 126.0565 cm^3
• 极化性: 47.498047 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.51
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5