N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-[(2-methylphenyl)methyl]butanediamide

• ChemBase编号: 503838
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N(C(=O)CCC(=O)N(C)C)(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CCC(=O)N(C)C)Cc1ccccc1C)C
• InChI: InChI=1S/C18H29N3O2/c1-15-8-6-7-9-16(15)14-21(13-12-19(2)3)18(23)11-10-17(22)20(4)5/h6-9H,10-14H2,1-5H3
• InChIKey: YYJPJKMBNYHPLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-[(2-methylphenyl)methyl]butanediamide
• IUPAC传统名: N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-[(2-methylphenyl)methyl]succinamide
• 别名: N-[2-(dimethylamino)ethyl]-N',N'-dimethyl-N-(2-methylbenzyl)succinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7153833
• LogD (pH = 7.4): 0.040008
• Log P: 1.1388751
• 摩尔折射率: 94.4411 cm^3
• 极化性: 36.290047 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.24
• LOG S: -3.44
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8