2-(1H-1,3-benzodiazol-1-yl)-N-[(2,6-dimethoxyphenyl)methyl]propanamide

• ChemBase编号: 317155
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCc1c(OC)cccc1OC)C
• Canonical SMILES: COc1cccc(c1CNC(=O)C(n1cnc2c1cccc2)C)OC
• InChI: InChI=1S/C19H21N3O3/c1-13(22-12-21-15-7-4-5-8-16(15)22)19(23)20-11-14-17(24-2)9-6-10-18(14)25-3/h4-10,12-13H,11H2,1-3H3,(H,20,23)
• InChIKey: INVOBOOAYWHPPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-[(2,6-dimethoxyphenyl)methyl]propanamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-[(2,6-dimethoxyphenyl)methyl]propanamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-(2,6-dimethoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.08711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0909972
• LogD (pH = 7.4): 2.3506868
• Log P: 2.3557916
• 摩尔折射率: 94.7016 cm^3
• 极化性: 37.84399 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.98
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6