2-(2-{[(3-hydroxy-3-phenylpropyl)(methyl)carbamoyl]amino}phenyl)-N,N-dimethylacetamide

• ChemBase编号: 691287
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(Nc1c(CC(=O)N(C)C)cccc1)N(CCC(c1ccccc1)O)C
• Canonical SMILES: O=C(N(CCC(c1ccccc1)O)C)Nc1ccccc1CC(=O)N(C)C
• InChI: InChI=1S/C21H27N3O3/c1-23(2)20(26)15-17-11-7-8-12-18(17)22-21(27)24(3)14-13-19(25)16-9-5-4-6-10-16/h4-12,19,25H,13-15H2,1-3H3,(H,22,27)
• InChIKey: RUZSLEWQMCDRFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(3-hydroxy-3-phenylpropyl)(methyl)carbamoyl]amino}phenyl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(2-{[(3-hydroxy-3-phenylpropyl)(methyl)carbamoyl]amino}phenyl)-N,N-dimethylacetamide
• 别名: 2-[2-({[(3-hydroxy-3-phenylpropyl)(methyl)amino]carbonyl}amino)phenyl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 13.041984
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7570184
• LogD (pH = 7.4): 1.7570176
• Log P: 1.7570184
• 摩尔折射率: 107.7548 cm^3
• 极化性: 40.647617 Å^3
• 极化表面积: 72.88 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: 1.06
• LOG S: -2.8
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7