4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(2,3,4-trifluorophenyl)methyl]benzamide

• ChemBase编号: 317816
• 分子式: C18H16F3N3O2
• 平均质量: 363.3337496
• 单一同位素质量: 363.11946143
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2c(c(c(cc2)F)F)F)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1ccc(c(c1F)F)F
• InChI: InChI=1S/C18H16F3N3O2/c1-10-2-3-11(8-14(10)24-7-6-22-18(24)26)17(25)23-9-12-4-5-13(19)16(21)15(12)20/h2-5,8H,6-7,9H2,1H3,(H,22,26)(H,23,25)
• InChIKey: XDFJINSCBNBXTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(2,3,4-trifluorophenyl)methyl]benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(2,3,4-trifluorophenyl)methyl]benzamide
• 别名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-(2,3,4-trifluorobenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.697413
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5339444
• LogD (pH = 7.4): 2.5339446
• Log P: 2.5339446
• 摩尔折射率: 89.9194 cm^3
• 极化性: 32.689518 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.38
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4