3-({[1-(dimethylcarbamoyl)ethyl](methyl)amino}methyl)-N-(2,6-dimethylphenyl)benzamide

• ChemBase编号: 762949
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N(C(=O)c1cc(CN(C(C(=O)N(C)C)C)C)ccc1)c1c(cccc1C)C
• Canonical SMILES: CN(C(=O)C(N(Cc1cccc(c1)C(=O)Nc1c(C)cccc1C)C)C)C
• InChI: InChI=1S/C22H29N3O2/c1-15-9-7-10-16(2)20(15)23-21(26)19-12-8-11-18(13-19)14-25(6)17(3)22(27)24(4)5/h7-13,17H,14H2,1-6H3,(H,23,26)
• InChIKey: HQACZIIEQIPUBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(dimethylcarbamoyl)ethyl](methyl)amino}methyl)-N-(2,6-dimethylphenyl)benzamide
• IUPAC传统名: 3-({[1-(dimethylcarbamoyl)ethyl](methyl)amino}methyl)-N-(2,6-dimethylphenyl)benzamide
• 别名: 3-{[[2-(dimethylamino)-1-methyl-2-oxoethyl](methyl)amino]methyl}-N-(2,6-dimethylphenyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.312015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2464592
• LogD (pH = 7.4): 3.5851653
• Log P: 3.7205272
• 摩尔折射率: 112.4107 cm^3
• 极化性: 42.09468 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.69
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6