(2R)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyloxolane-2-carboxamide

• ChemBase编号: 346330
• 分子式: C14H17NO4
• 平均质量: 263.28908
• 单一同位素质量: 263.11575803
• SMILES: C(=O)(N(CC(=O)c1ccc(cc1)O)C)[C@@H]1OCCC1
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)[C@H]1CCCO1)C
• InChI: InChI=1S/C14H17NO4/c1-15(14(18)13-3-2-8-19-13)9-12(17)10-4-6-11(16)7-5-10/h4-7,13,16H,2-3,8-9H2,1H3/t13-/m1/s1
• InChIKey: YQEGFNDHDHTLRT-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyloxolane-2-carboxamide
• IUPAC传统名: (2R)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyloxolane-2-carboxamide
• 别名: (2R)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyltetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7292447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7868159
• LogD (pH = 7.4): 0.6238206
• Log P: 0.7893531
• 摩尔折射率: 69.8816 cm^3
• 极化性: 26.921288 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -0.81
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4