N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-N'-(2-methylphenyl)propanediamide

• ChemBase编号: 652815
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c2c([nH]c1CCCNC(=O)CC(=O)Nc1c(C)cccc1)ccc(c2C)C
• Canonical SMILES: O=C(CC(=O)Nc1ccccc1C)NCCCc1[nH]c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C22H26N4O2/c1-14-10-11-18-22(16(14)3)26-19(24-18)9-6-12-23-20(27)13-21(28)25-17-8-5-4-7-15(17)2/h4-5,7-8,10-11H,6,9,12-13H2,1-3H3,(H,23,27)(H,24,26)(H,25,28)
• InChIKey: VOLSQRGHVBORAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-N'-(2-methylphenyl)propanediamide
• IUPAC传统名: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-N'-(2-methylphenyl)propanediamide
• 别名: N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.508441
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0057993
• LogD (pH = 7.4): 3.6474345
• Log P: 3.669754
• 摩尔折射率: 111.4121 cm^3
• 极化性: 42.99035 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.68
• LOG S: -4.25
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7