methyl 2-[(2,6-dihydroxyphenyl)formamido]-2-(3-methylphenyl)acetate

• ChemBase编号: 824424
• 分子式: C17H17NO5
• 平均质量: 315.32058
• 单一同位素质量: 315.11067265
• SMILES: C(=O)(NC(C(=O)OC)c1cc(ccc1)C)c1c(O)cccc1O
• Canonical SMILES: COC(=O)C(c1cccc(c1)C)NC(=O)c1c(O)cccc1O
• InChI: InChI=1S/C17H17NO5/c1-10-5-3-6-11(9-10)15(17(22)23-2)18-16(21)14-12(19)7-4-8-13(14)20/h3-9,15,19-20H,1-2H3,(H,18,21)
• InChIKey: KWJWJSQZJAVBMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2,6-dihydroxyphenyl)formamido]-2-(3-methylphenyl)acetate
• IUPAC传统名: methyl 2-[(2,6-dihydroxyphenyl)formamido]-2-(3-methylphenyl)acetate
• 别名: methyl [(2,6-dihydroxybenzoyl)amino](3-methylphenyl)acetate

理论计算性质

JChem

• Acid pKa: 8.027725
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.8128824
• LogD (pH = 7.4): 3.722076
• Log P: 3.8141596
• 摩尔折射率: 84.2477 cm^3
• 极化性: 32.052296 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.28
• LOG S: -4.58
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 5