N-butyl-4-ethyl-2-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 779309
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(C(=O)N(Cc2ccncc2)CCCC)c(nc(s1)C)CC
• Canonical SMILES: CCCCN(C(=O)c1sc(nc1CC)C)Cc1ccncc1
• InChI: InChI=1S/C17H23N3OS/c1-4-6-11-20(12-14-7-9-18-10-8-14)17(21)16-15(5-2)19-13(3)22-16/h7-10H,4-6,11-12H2,1-3H3
• InChIKey: YZLKRMSONYLVLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-ethyl-2-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-butyl-4-ethyl-2-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-butyl-4-ethyl-2-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.738464
• LogD (pH = 7.4): 2.8465204
• Log P: 2.848141
• 摩尔折射率: 89.9107 cm^3
• 极化性: 34.215446 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.19
• LOG S: -2.08
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 7