N'-[(4-chlorophenyl)methyl]-N'-(3-hydroxypropyl)-N-(2-methylphenyl)propanediamide

• ChemBase编号: 402580
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: C(=O)(CC(=O)Nc1c(C)cccc1)N(Cc1ccc(Cl)cc1)CCCO
• Canonical SMILES: OCCCN(C(=O)CC(=O)Nc1ccccc1C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H23ClN2O3/c1-15-5-2-3-6-18(15)22-19(25)13-20(26)23(11-4-12-24)14-16-7-9-17(21)10-8-16/h2-3,5-10,24H,4,11-14H2,1H3,(H,22,25)
• InChIKey: HNJQIBREEXSKQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(4-chlorophenyl)methyl]-N'-(3-hydroxypropyl)-N-(2-methylphenyl)propanediamide
• IUPAC传统名: N'-[(4-chlorophenyl)methyl]-N'-(3-hydroxypropyl)-N-(2-methylphenyl)propanediamide
• 别名: N-(4-chlorobenzyl)-N-(3-hydroxypropyl)-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.126088
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.955391
• LogD (pH = 7.4): 2.9553902
• Log P: 2.9553912
• 摩尔折射率: 104.497 cm^3
• 极化性: 39.47286 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: 2.9
• LOG S: -4.41
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8