N-(3-chloro-4-fluorophenyl)-N'-[2-(2-methoxyphenyl)ethyl]propanediamide

• ChemBase编号: 565127
• 分子式: C18H18ClFN2O3
• 平均质量: 364.7985232
• 单一同位素质量: 364.09899835
• SMILES: C(=O)(CC(=O)NCCc1c(OC)cccc1)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: COc1ccccc1CCNC(=O)CC(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H18ClFN2O3/c1-25-16-5-3-2-4-12(16)8-9-21-17(23)11-18(24)22-13-6-7-15(20)14(19)10-13/h2-7,10H,8-9,11H2,1H3,(H,21,23)(H,22,24)
• InChIKey: QKEAUNPODMHRJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-N'-[2-(2-methoxyphenyl)ethyl]propanediamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-N'-[2-(2-methoxyphenyl)ethyl]propanediamide
• 别名: N-(3-chloro-4-fluorophenyl)-N'-[2-(2-methoxyphenyl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.0847645
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1221278
• LogD (pH = 7.4): 3.1221268
• Log P: 3.1221278
• 摩尔折射率: 94.836 cm^3
• 极化性: 35.677658 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: 3.43
• LOG S: -4.79
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7