N-methyl-N'-(2-methylphenyl)-N-(1-methylpyrrolidin-3-yl)propanediamide

• ChemBase编号: 512366
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: C(=O)(CC(=O)Nc1c(C)cccc1)N(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)CC(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C16H23N3O2/c1-12-6-4-5-7-14(12)17-15(20)10-16(21)19(3)13-8-9-18(2)11-13/h4-7,13H,8-11H2,1-3H3,(H,17,20)
• InChIKey: JILSKNNOQVNINK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N'-(2-methylphenyl)-N-(1-methylpyrrolidin-3-yl)propanediamide
• IUPAC传统名: N-methyl-N'-(2-methylphenyl)-N-(1-methylpyrrolidin-3-yl)propanediamide
• 别名: N-methyl-N'-(2-methylphenyl)-N-(1-methylpyrrolidin-3-yl)malonamide

理论计算性质

JChem

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.136447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5876625
• LogD (pH = 7.4): 0.1747041
• Log P: 1.2238619
• 摩尔折射率: 84.5076 cm^3
• 极化性: 31.870008 Å^3

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.36