N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-N'-(3,5-dimethylphenyl)propanediamide

• ChemBase编号: 457905
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: C(=O)(N(C1CC1)Cc1cc2c(OCO2)cc1)CC(=O)Nc1cc(cc(c1)C)C
• Canonical SMILES: O=C(CC(=O)N(C1CC1)Cc1ccc2c(c1)OCO2)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C22H24N2O4/c1-14-7-15(2)9-17(8-14)23-21(25)11-22(26)24(18-4-5-18)12-16-3-6-19-20(10-16)28-13-27-19/h3,6-10,18H,4-5,11-13H2,1-2H3,(H,23,25)
• InChIKey: LYYTVXBGFRXBTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 40.487144 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.09754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.583708
• LogD (pH = 7.4): 3.583707
• Log P: 3.583708
• 摩尔折射率: 106.5538 cm^3

Provided by Chembridge

• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.76