N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 632671
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N[C@@H]2c3c(C[C@@H]2O)cccc3)ccc1C
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NC(=O)c1ccc(c(c1)N1CCNC1=O)C)cccc2
• InChI: InChI=1S/C20H21N3O3/c1-12-6-7-14(10-16(12)23-9-8-21-20(23)26)19(25)22-18-15-5-3-2-4-13(15)11-17(18)24/h2-7,10,17-18,24H,8-9,11H2,1H3,(H,21,26)(H,22,25)/t17-,18+/m0/s1
• InChIKey: CFRHFAYWRUSMIH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.242948
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5751592
• LogD (pH = 7.4): 1.5751593
• Log P: 1.5751593
• 摩尔折射率: 98.2125 cm^3
• 极化性: 37.064888 Å^3
• 极化表面积: 81.67 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: 3
• 质子供体: 3
• Log P: 1.49
• LOG S: -3.03
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3