N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-2-hydroxy-3-(2-methylphenoxy)propanamide

• ChemBase编号: 770038
• 分子式: C22H28N2O5
• 平均质量: 400.46812
• 单一同位素质量: 400.19982201
• SMILES: C(=O)(Nc1c(cc(NC(=O)C(COc2c(C)cccc2)O)cc1)OC)C(C)(C)C
• Canonical SMILES: COc1cc(ccc1NC(=O)C(C)(C)C)NC(=O)C(COc1ccccc1C)O
• InChI: InChI=1S/C22H28N2O5/c1-14-8-6-7-9-18(14)29-13-17(25)20(26)23-15-10-11-16(19(12-15)28-5)24-21(27)22(2,3)4/h6-12,17,25H,13H2,1-5H3,(H,23,26)(H,24,27)
• InChIKey: YNMKXGUTHCNVPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-2-hydroxy-3-(2-methylphenoxy)propanamide
• IUPAC传统名: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-2-hydroxy-3-(2-methylphenoxy)propanamide
• 别名: N-(4-{[2-hydroxy-3-(2-methylphenoxy)propanoyl]amino}-2-methoxyphenyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 11.855924
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.6427107
• LogD (pH = 7.4): 3.6426961
• Log P: 3.642711
• 摩尔折射率: 112.9905 cm^3
• 极化性: 42.640976 Å^3
• 极化表面积: 96.89 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: 5
• 质子供体: 3
• Log P: 2.5
• LOG S: -4.25
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 8