N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N'-cyclopentylbutanediamide

• ChemBase编号: 422584
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: n1c(csc1CNC(=O)CCC(=O)NC1CCCC1)C(C)(C)C
• Canonical SMILES: O=C(NCc1scc(n1)C(C)(C)C)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C17H27N3O2S/c1-17(2,3)13-11-23-16(20-13)10-18-14(21)8-9-15(22)19-12-6-4-5-7-12/h11-12H,4-10H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: GQCIJZQDDLPNPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N'-cyclopentylbutanediamide
• IUPAC传统名: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N'-cyclopentylsuccinamide
• 别名: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N'-cyclopentylsuccinamide

理论计算性质

JChem

• Acid pKa: 13.765554
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1769352
• LogD (pH = 7.4): 2.1770234
• Log P: 2.1770248
• 摩尔折射率: 90.8299 cm^3
• 极化性: 35.515778 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: 2.11
• LOG S: -3.46
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7