N'-cyclopentyl-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}butanediamide

• ChemBase编号: 424353
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: n1c(scc1CN(C(=O)CCC(=O)NC1CCCC1)C)C(C)C
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C17H27N3O2S/c1-12(2)17-19-14(11-23-17)10-20(3)16(22)9-8-15(21)18-13-6-4-5-7-13/h11-13H,4-10H2,1-3H3,(H,18,21)
• InChIKey: OGYKDQQNNVBVGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}butanediamide
• IUPAC传统名: N'-cyclopentyl-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylsuccinamide
• 别名: N'-cyclopentyl-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.166069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8440919
• LogD (pH = 7.4): 1.844679
• Log P: 1.8446865
• 摩尔折射率: 91.2256 cm^3
• 极化性: 35.515915 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7