3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 404042
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N(Cc1csc(n1)C(C)C)C)cccc2
• InChI: InChI=1S/C19H24N4O2S/c1-13(2)19-20-14(12-26-19)10-22(3)18(25)8-9-23-16-7-5-4-6-15(16)21-17(23)11-24/h4-7,12-13,24H,8-11H2,1-3H3
• InChIKey: KNFWJSYXLLOCPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpropanamide
• 别名: 3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.973814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9251359
• LogD (pH = 7.4): 1.9750496
• Log P: 1.975727
• 摩尔折射率: 101.3486 cm^3
• 极化性: 40.325855 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.69
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7