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

• ChemBase编号: 726072
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCc2nc3c([nH]2)cccc3)ccc1C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H21N5O2/c1-13-6-7-14(12-17(13)25-11-10-22-20(25)27)19(26)21-9-8-18-23-15-4-2-3-5-16(15)24-18/h2-7,12H,8-11H2,1H3,(H,21,26)(H,22,27)(H,23,24)
• InChIKey: LJZUFCRPAIHWSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805378
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4755696
• LogD (pH = 7.4): 1.6984303
• Log P: 1.7022761
• 摩尔折射率: 102.2071 cm^3
• 极化性: 39.64048 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.28
• LOG S: -2.94
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5