N-[2-(2-chloro-6-methylphenoxy)ethyl]-N'-(2-methylphenyl)propanediamide

• ChemBase编号: 775517
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: C(=O)(Nc1c(C)cccc1)CC(=O)NCCOc1c(Cl)cccc1C
• Canonical SMILES: O=C(CC(=O)Nc1ccccc1C)NCCOc1c(C)cccc1Cl
• InChI: InChI=1S/C19H21ClN2O3/c1-13-6-3-4-9-16(13)22-18(24)12-17(23)21-10-11-25-19-14(2)7-5-8-15(19)20/h3-9H,10-12H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: CBDBGELEYOVLRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-N'-(2-methylphenyl)propanediamide
• IUPAC传统名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-N'-(2-methylphenyl)propanediamide
• 别名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.17171
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.794855
• LogD (pH = 7.4): 3.7948544
• Log P: 3.794855
• 摩尔折射率: 99.4234 cm^3
• 极化性: 37.641293 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.75
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7