3-(2-ethylbutyl)-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: 357258
• 分子式: C22H32N4O3S
• 平均质量: 432.57948
• 单一同位素质量: 432.2195119
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)CC(CC)CC)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(=O)cc(c2C(=O)N(Cc1cscn1)C)OC)CC
• InChI: InChI=1S/C22H32N4O3S/c1-5-16(6-2)12-25-8-7-18-21(19(29-4)11-20(27)26(18)10-9-25)22(28)24(3)13-17-14-30-15-23-17/h11,14-16H,5-10,12-13H2,1-4H3
• InChIKey: UKFRBVMVWLLNOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylbutyl)-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-ethylbutyl)-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-ethylbutyl)-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): -1.2641133
• LogD (pH = 7.4): 0.5101489
• Log P: 1.3803376
• 摩尔折射率: 121.4313 cm^3
• 极化性: 45.808483 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.19
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5