N-(2H-1,3-benzodioxol-5-ylmethyl)-N'-(5-chloro-2-methylphenyl)propanediamide

• ChemBase编号: 672921
• 分子式: C18H17ClN2O4
• 平均质量: 360.79158
• 单一同位素质量: 360.08768471
• SMILES: C(=O)(Nc1cc(ccc1C)Cl)CC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CC(=O)Nc1cc(Cl)ccc1C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17ClN2O4/c1-11-2-4-13(19)7-14(11)21-18(23)8-17(22)20-9-12-3-5-15-16(6-12)25-10-24-15/h2-7H,8-10H2,1H3,(H,20,22)(H,21,23)
• InChIKey: KSCUBPPCFDWUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N'-(5-chloro-2-methylphenyl)propanediamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N'-(5-chloro-2-methylphenyl)propanediamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N'-(5-chloro-2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.061962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9850907
• LogD (pH = 7.4): 2.9850898
• Log P: 2.9850907
• 摩尔折射率: 94.2095 cm^3
• 极化性: 35.837975 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.94
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5