N-({3-[2-(2-hydroxyethyl)-4-methyl-1H-1,3-benzodiazol-1-yl]phenyl}methyl)propanamide

• ChemBase编号: 578227
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n1(c(nc2c1cccc2C)CCO)c1cc(CNC(=O)CC)ccc1
• Canonical SMILES: OCCc1nc2c(n1c1cccc(c1)CNC(=O)CC)cccc2C
• InChI: InChI=1S/C20H23N3O2/c1-3-19(25)21-13-15-7-5-8-16(12-15)23-17-9-4-6-14(2)20(17)22-18(23)10-11-24/h4-9,12,24H,3,10-11,13H2,1-2H3,(H,21,25)
• InChIKey: WCKWNVRPPVLJGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-hydroxyethyl)-4-methyl-1H-1,3-benzodiazol-1-yl]phenyl}methyl)propanamide
• IUPAC传统名: N-({3-[2-(2-hydroxyethyl)-4-methyl-1,3-benzodiazol-1-yl]phenyl}methyl)propanamide
• 别名: N-{3-[2-(2-hydroxyethyl)-4-methyl-1H-benzimidazol-1-yl]benzyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.466707
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4076483
• LogD (pH = 7.4): 2.83258
• Log P: 2.8425403
• 摩尔折射率: 108.3897 cm^3
• 极化性: 39.504215 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.6
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6