N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-N'-(3-methylphenyl)propanediamide

• ChemBase编号: 657655
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(N(Cc1c(OC)cccc1)C1CC1)CC(=O)Nc1cc(ccc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)CC(=O)Nc1cccc(c1)C)C1CC1
• InChI: InChI=1S/C21H24N2O3/c1-15-6-5-8-17(12-15)22-20(24)13-21(25)23(18-10-11-18)14-16-7-3-4-9-19(16)26-2/h3-9,12,18H,10-11,13-14H2,1-2H3,(H,22,24)
• InChIKey: QBSGFACPLSGDFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-N'-(3-methylphenyl)propanediamide
• IUPAC传统名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-N'-(3-methylphenyl)propanediamide
• 别名: N-cyclopropyl-N-(2-methoxybenzyl)-N'-(3-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.094718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.289382
• LogD (pH = 7.4): 3.289381
• Log P: 3.289382
• 摩尔折射率: 102.2089 cm^3
• 极化性: 38.767857 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.12
• LOG S: -4.43
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7