methyl (2R)-2-(4-hydroxyphenyl)-2-{[2-(morpholin-4-yl)phenyl]formamido}acetate

• ChemBase编号: 355937
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N[C@@H](C(=O)OC)c1ccc(cc1)O
• Canonical SMILES: COC(=O)[C@@H](c1ccc(cc1)O)NC(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C20H22N2O5/c1-26-20(25)18(14-6-8-15(23)9-7-14)21-19(24)16-4-2-3-5-17(16)22-10-12-27-13-11-22/h2-9,18,23H,10-13H2,1H3,(H,21,24)/t18-/m1/s1
• InChIKey: OVOQXMPIWWIVFC-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-(4-hydroxyphenyl)-2-{[2-(morpholin-4-yl)phenyl]formamido}acetate
• IUPAC传统名: methyl (2R)-2-(4-hydroxyphenyl)-2-{[2-(morpholin-4-yl)phenyl]formamido}acetate
• 别名: methyl (2R)-(4-hydroxyphenyl)[(2-morpholin-4-ylbenzoyl)amino]acetate

理论计算性质

JChem

• Acid pKa: 9.476085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1938012
• LogD (pH = 7.4): 2.1902385
• Log P: 2.193847
• 摩尔折射率: 100.7287 cm^3
• 极化性: 38.146652 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -2.92
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6