2-{[2-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}-N-(2,4-dimethylphenyl)acetamide

• ChemBase编号: 514850
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1c([nH]c2c1ccc(c2C)C)CCNCC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CNCCc1[nH]c2c(n1)ccc(c2C)C
• InChI: InChI=1S/C21H26N4O/c1-13-5-7-17(15(3)11-13)24-20(26)12-22-10-9-19-23-18-8-6-14(2)16(4)21(18)25-19/h5-8,11,22H,9-10,12H2,1-4H3,(H,23,25)(H,24,26)
• InChIKey: ZZFFGWWXOWGOPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}-N-(2,4-dimethylphenyl)acetamide
• IUPAC传统名: 2-{[2-(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)ethyl]amino}-N-(2,4-dimethylphenyl)acetamide
• 别名: 2-{[2-(6,7-dimethyl-1H-benzimidazol-2-yl)ethyl]amino}-N-(2,4-dimethylphenyl)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.95589
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.7097022
• LogD (pH = 7.4): 3.1073983
• Log P: 4.0940027
• 摩尔折射率: 106.7696 cm^3
• 极化性: 41.339027 Å^3
• 极化表面积: 69.81 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 3
• Log P: 3.18
• LOG S: -4.47
• 极化表面积: 69.81 Å^2