3-{[(dimethylcarbamoyl)(phenyl)methyl]amino}-N-(2,3-dimethylphenyl)propanamide

• ChemBase编号: 620966
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(C(c1ccccc1)NCCC(=O)Nc1c(c(ccc1)C)C)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C)CCNC(C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-15-9-8-12-18(16(15)2)23-19(25)13-14-22-20(21(26)24(3)4)17-10-6-5-7-11-17/h5-12,20,22H,13-14H2,1-4H3,(H,23,25)
• InChIKey: XHSKWLGHKFZDBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(dimethylcarbamoyl)(phenyl)methyl]amino}-N-(2,3-dimethylphenyl)propanamide
• IUPAC传统名: 3-{[(dimethylcarbamoyl)(phenyl)methyl]amino}-N-(2,3-dimethylphenyl)propanamide
• 别名: 3-{[2-(dimethylamino)-2-oxo-1-phenylethyl]amino}-N-(2,3-dimethylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.315361
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.84474754
• LogD (pH = 7.4): 2.541141
• Log P: 3.0380845
• 摩尔折射率: 105.8952 cm^3
• 极化性: 40.27582 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.56
• LOG S: -3.96
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7