N-[(2-chlorophenyl)methyl]-N'-(2-fluoro-5-methylphenyl)-N-(2-hydroxyethyl)butanediamide

• ChemBase编号: 780285
• 分子式: C20H22ClFN2O3
• 平均质量: 392.8516832
• 单一同位素质量: 392.13029847
• SMILES: c1(NC(=O)CCC(=O)N(Cc2c(Cl)cccc2)CCO)c(ccc(c1)C)F
• Canonical SMILES: OCCN(C(=O)CCC(=O)Nc1cc(C)ccc1F)Cc1ccccc1Cl
• InChI: InChI=1S/C20H22ClFN2O3/c1-14-6-7-17(22)18(12-14)23-19(26)8-9-20(27)24(10-11-25)13-15-4-2-3-5-16(15)21/h2-7,12,25H,8-11,13H2,1H3,(H,23,26)
• InChIKey: QWMIWADAFZJWSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N'-(2-fluoro-5-methylphenyl)-N-(2-hydroxyethyl)butanediamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N'-(2-fluoro-5-methylphenyl)-N-(2-hydroxyethyl)succinamide
• 别名: N-(2-chlorobenzyl)-N'-(2-fluoro-5-methylphenyl)-N-(2-hydroxyethyl)succinamide

理论计算性质

JChem

• Acid pKa: 11.958584
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9707675
• LogD (pH = 7.4): 2.970756
• Log P: 2.9707675
• 摩尔折射率: 104.3972 cm^3
• 极化性: 39.184097 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.93
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8