N'-[2-(dimethylamino)ethyl]-N-(2-methylphenyl)-N'-[(2-methylphenyl)methyl]propanediamide

• ChemBase编号: 685313
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(CC(=O)Nc1c(C)cccc1)N(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CC(=O)Nc1ccccc1C)Cc1ccccc1C)C
• InChI: InChI=1S/C22H29N3O2/c1-17-9-5-7-11-19(17)16-25(14-13-24(3)4)22(27)15-21(26)23-20-12-8-6-10-18(20)2/h5-12H,13-16H2,1-4H3,(H,23,26)
• InChIKey: OPVQSBOUMANDOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[2-(dimethylamino)ethyl]-N-(2-methylphenyl)-N'-[(2-methylphenyl)methyl]propanediamide
• IUPAC传统名: N'-[2-(dimethylamino)ethyl]-N-(2-methylphenyl)-N'-[(2-methylphenyl)methyl]propanediamide
• 别名: N-[2-(dimethylamino)ethyl]-N-(2-methylbenzyl)-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.123405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6593029
• LogD (pH = 7.4): 2.4146945
• Log P: 3.5135546
• 摩尔折射率: 111.5948 cm^3
• 极化性: 42.12164 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.75
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8