N'-(3-chloro-2-methylphenyl)-N-ethyl-N-(4-hydroxybutyl)propanediamide

• ChemBase编号: 392265
• 分子式: C16H23ClN2O3
• 平均质量: 326.81842
• 单一同位素质量: 326.13972029
• SMILES: C(=O)(CC(=O)Nc1c(c(Cl)ccc1)C)N(CC)CCCCO
• Canonical SMILES: OCCCCN(C(=O)CC(=O)Nc1cccc(c1C)Cl)CC
• InChI: InChI=1S/C16H23ClN2O3/c1-3-19(9-4-5-10-20)16(22)11-15(21)18-14-8-6-7-13(17)12(14)2/h6-8,20H,3-5,9-11H2,1-2H3,(H,18,21)
• InChIKey: MDHRVYACKQAPIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-2-methylphenyl)-N-ethyl-N-(4-hydroxybutyl)propanediamide
• IUPAC传统名: N'-(3-chloro-2-methylphenyl)-N-ethyl-N-(4-hydroxybutyl)propanediamide
• 别名: N'-(3-chloro-2-methylphenyl)-N-ethyl-N-(4-hydroxybutyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.077605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1050885
• LogD (pH = 7.4): 2.1050878
• Log P: 2.1050885
• 摩尔折射率: 89.2776 cm^3
• 极化性: 33.59304 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: 1.59
• LOG S: -2.94
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8