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

• ChemBase编号: 712939
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n1c(n(c2c1c(ccc2)C)c1ccc(CC(=O)NCC)cc1)CCO
• Canonical SMILES: CCNC(=O)Cc1ccc(cc1)n1c(CCO)nc2c1cccc2C
• InChI: InChI=1S/C20H23N3O2/c1-3-21-19(25)13-15-7-9-16(10-8-15)23-17-6-4-5-14(2)20(17)22-18(23)11-12-24/h4-10,24H,3,11-13H2,1-2H3,(H,21,25)
• InChIKey: UQQYROSTYXBLDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.43253
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1737447
• LogD (pH = 7.4): 2.5987175
• Log P: 2.608679
• 摩尔折射率: 108.6207 cm^3
• 极化性: 39.504883 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: 2.01
• LOG S: -3.38
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6