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

• ChemBase编号: 364728
• 分子式: C25H33N3O4S
• 平均质量: 471.61222
• 单一同位素质量: 471.21917755
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CC1CCCCC1)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1ccsc1)C)CCN(CC2)C(=O)CC1CCCCC1
• InChI: InChI=1S/C25H33N3O4S/c1-26(16-19-9-13-33-17-19)25(31)24-20-8-10-27(22(29)14-18-6-4-3-5-7-18)11-12-28(20)23(30)15-21(24)32-2/h9,13,15,17-18H,3-8,10-12,14,16H2,1-2H3
• InChIKey: SRYRYHMMNUIEGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-cyclohexylacetyl)-9-methoxy-N-methyl-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-N-methyl-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-N-methyl-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

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8160702
• LogD (pH = 7.4): 1.8160723
• Log P: 1.8160723
• 摩尔折射率: 130.9532 cm^3
• 极化性: 49.333103 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.31
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 5