N-(2,3-dihydro-1H-inden-2-yl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 583810
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NC2Cc3c(C2)cccc3)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H21N3O2/c1-13-6-7-16(12-18(13)23-9-8-21-20(23)25)19(24)22-17-10-14-4-2-3-5-15(14)11-17/h2-7,12,17H,8-11H2,1H3,(H,21,25)(H,22,24)
• InChIKey: OKFPFFPZQUFYRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.895486
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4941554
• LogD (pH = 7.4): 2.4941554
• Log P: 2.4941554
• 摩尔折射率: 97.005 cm^3
• 极化性: 36.43654 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.36
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3