3-(2,2-diethylcyclopropanecarbonyl)-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: 362024
• 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)C1C(C1)(CC)CC)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CCC1(CC)CC1C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)N(Cc1cscc1)C)OC
• InChI: InChI=1S/C25H33N3O4S/c1-5-25(6-2)14-18(25)23(30)27-9-7-19-22(20(32-4)13-21(29)28(19)11-10-27)24(31)26(3)15-17-8-12-33-16-17/h8,12-13,16,18H,5-7,9-11,14-15H2,1-4H3
• InChIKey: HMEKNBUUNYNGFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-diethylcyclopropanecarbonyl)-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-(2,2-diethylcyclopropanecarbonyl)-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-[(2,2-diethylcyclopropyl)carbonyl]-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7699647
• LogD (pH = 7.4): 1.7699684
• Log P: 1.7699684
• 摩尔折射率: 130.8008 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -4.22
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4