2-(1H-1,3-benzodiazol-1-yl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]propanamide

• ChemBase编号: 680267
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCc1sc(nc1CC)C)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)C(n1cnc2c1cccc2)C)C
• InChI: InChI=1S/C17H20N4OS/c1-4-13-16(23-12(3)20-13)9-18-17(22)11(2)21-10-19-14-7-5-6-8-15(14)21/h5-8,10-11H,4,9H2,1-3H3,(H,18,22)
• InChIKey: BOSCQOUZFYSWOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]propanamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]propanamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.768568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1511762
• LogD (pH = 7.4): 2.412215
• Log P: 2.4173372
• 摩尔折射率: 90.4268 cm^3
• 极化性: 35.940197 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.67
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5