N,4-dimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 459424
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(Cc2nc3c([nH]2)ccc(c3)C)C)ccc1C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)c1ccc(c(c1)N1CCNC1=O)C)C
• InChI: InChI=1S/C21H23N5O2/c1-13-4-7-16-17(10-13)24-19(23-16)12-25(3)20(27)15-6-5-14(2)18(11-15)26-9-8-22-21(26)28/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,28)(H,23,24)
• InChIKey: WPLBAUYVPZTVTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N,4-dimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N,4-dimethyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.739394
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9304687
• LogD (pH = 7.4): 2.1974502
• Log P: 2.2023609
• 摩尔折射率: 107.4456 cm^3
• 极化性: 41.401672 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.92
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4