N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,2-dimethyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 405827
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1cc2nc([nH]c2cc1)C)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(C(=O)c1ccc2c(c1)nc([nH]2)C)C)C
• InChI: InChI=1S/C17H20N4OS/c1-9(16-10(2)23-12(4)20-16)21(5)17(22)13-6-7-14-15(8-13)19-11(3)18-14/h6-9H,1-5H3,(H,18,19)
• InChIKey: AHTKKAMFYIENRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,2-dimethyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,2-dimethyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,2-dimethyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.201048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1994655
• LogD (pH = 7.4): 2.4778378
• Log P: 2.4829888
• 摩尔折射率: 91.5707 cm^3
• 极化性: 35.648914 Å^3

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.66