N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-(dimethylamino)-N-methyl-2-(2-methylphenyl)acetamide

• ChemBase编号: 771390
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CN(C(=O)C(c1c(C)cccc1)N(C)C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C)C
• InChI: InChI=1S/C20H23ClN4O/c1-13-7-5-6-8-15(13)19(24(2)3)20(26)25(4)12-18-22-16-10-9-14(21)11-17(16)23-18/h5-11,19H,12H2,1-4H3,(H,22,23)
• InChIKey: MHKCOVKXIQOLFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-(dimethylamino)-N-methyl-2-(2-methylphenyl)acetamide
• IUPAC传统名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-(dimethylamino)-N-methyl-2-(2-methylphenyl)acetamide
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-2-(dimethylamino)-N-methyl-2-(2-methylphenyl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.32

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.368171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4230927
• LogD (pH = 7.4): 3.1183333
• Log P: 3.4463556
• 摩尔折射率: 104.7423 cm^3
• 极化性: 41.653896 Å^3
• 极化表面积: 52.23 Å^2