N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N'-(2,5-dimethoxyphenyl)propanediamide

• ChemBase编号: 678303
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)CC(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)CC(=O)NCCc1nc2c([nH]1)cccc2)OC
• InChI: InChI=1S/C20H22N4O4/c1-27-13-7-8-17(28-2)16(11-13)24-20(26)12-19(25)21-10-9-18-22-14-5-3-4-6-15(14)23-18/h3-8,11H,9-10,12H2,1-2H3,(H,21,25)(H,22,23)(H,24,26)
• InChIKey: PENJUPVAZJNFRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N'-(2,5-dimethoxyphenyl)propanediamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N'-(2,5-dimethoxyphenyl)propanediamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-(2,5-dimethoxyphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 11.569455
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2987779
• LogD (pH = 7.4): 1.5216284
• Log P: 1.525486
• 摩尔折射率: 104.4599 cm^3
• 极化性: 40.888313 Å^3
• 极化表面积: 105.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.01
• LOG S: -2.85
• 极化表面积: 105.34 Å^2
• 可自由旋转的化学键: 8