N,2-dimethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 629609
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: c1(nc(sc1)C)C(=O)N(CCc1nc2c([nH]1)cccc2C)C
• Canonical SMILES: Cc1scc(n1)C(=O)N(CCc1[nH]c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C16H18N4OS/c1-10-5-4-6-12-15(10)19-14(18-12)7-8-20(3)16(21)13-9-22-11(2)17-13/h4-6,9H,7-8H2,1-3H3,(H,18,19)
• InChIKey: WGRHDVPWAJXERF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide
• 别名: N,2-dimethyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.314865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.891922
• LogD (pH = 7.4): 2.2652247
• Log P: 2.273278
• 摩尔折射率: 86.7976 cm^3
• 极化性: 33.903934 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.66
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4