N'-cyclopentyl-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]butanediamide

• ChemBase编号: 518712
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: n1c(c(sc1C)CNC(=O)CCC(=O)NC1CCCC1)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)CCC(=O)NC1CCCC1)C
• InChI: InChI=1S/C16H25N3O2S/c1-3-13-14(22-11(2)18-13)10-17-15(20)8-9-16(21)19-12-6-4-5-7-12/h12H,3-10H2,1-2H3,(H,17,20)(H,19,21)
• InChIKey: WBFGTTLTMIHPFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]butanediamide
• IUPAC传统名: N'-cyclopentyl-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]succinamide
• 别名: N-cyclopentyl-N'-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 14.980853
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2589953
• LogD (pH = 7.4): 1.2603446
• Log P: 1.2603619
• 摩尔折射率: 86.6522 cm^3
• 极化性: 33.601444 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 1.76
• LOG S: -3.06
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7