2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylbutanamide

• ChemBase编号: 412954
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)N(Cc1cc(O)ccc1)C)CC
• Canonical SMILES: CCc1nc2c(n1C(C(=O)N(Cc1cccc(c1)O)C)CC)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-4-18(21(26)23(3)14-15-9-8-10-16(25)13-15)24-19-12-7-6-11-17(19)22-20(24)5-2/h6-13,18,25H,4-5,14H2,1-3H3
• InChIKey: WPUOCIKRUUANRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylbutanamide
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylbutanamide
• 别名: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-(3-hydroxybenzyl)-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 9.41486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3971934
• LogD (pH = 7.4): 3.91857
• Log P: 3.937368
• 摩尔折射率: 102.2444 cm^3
• 极化性: 40.718365 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 3.71
• LOG S: -4.35
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6