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

• ChemBase编号: 507316
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C(=O)(Nc1c(CC(=O)N(C)C)cccc1)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCN(C(=O)Nc1ccccc1CC(=O)N(C)C)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C21H27N3O4/c1-4-24(14-19(26)16-9-7-10-17(25)12-16)21(28)22-18-11-6-5-8-15(18)13-20(27)23(2)3/h5-12,19,25-26H,4,13-14H2,1-3H3,(H,22,28)
• InChIKey: XVVPDDAHUUJULQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.361502
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.750242
• LogD (pH = 7.4): 1.7456098
• Log P: 1.7503014
• 摩尔折射率: 109.6189 cm^3
• 极化性: 41.260838 Å^3
• 极化表面积: 93.11 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: 4
• 质子供体: 3
• Log P: 0.73
• LOG S: -2.05
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 7