4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]benzamide

• ChemBase编号: 738335
• 分子式: C19H18F3N3O2
• 平均质量: 377.3603296
• 单一同位素质量: 377.13511149
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N[C@@H](C(F)(F)F)c2ccccc2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N[C@@H](C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C19H18F3N3O2/c1-12-7-8-14(11-15(12)25-10-9-23-18(25)27)17(26)24-16(19(20,21)22)13-5-3-2-4-6-13/h2-8,11,16H,9-10H2,1H3,(H,23,27)(H,24,26)/t16-/m1/s1
• InChIKey: RFTRDGMJAIHGOO-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]benzamide
• 别名: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.777894
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.120702
• LogD (pH = 7.4): 3.120702
• Log P: 3.120702
• 摩尔折射率: 94.3905 cm^3
• 极化性: 34.61122 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.56
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5