N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]oxane-4-carboxamide

• ChemBase编号: 716315
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: C(=O)(NCC(c1cc(Oc2ccccc2)ccc1)O)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)NCC(c1cccc(c1)Oc1ccccc1)O
• InChI: InChI=1S/C20H23NO4/c22-19(14-21-20(23)15-9-11-24-12-10-15)16-5-4-8-18(13-16)25-17-6-2-1-3-7-17/h1-8,13,15,19,22H,9-12,14H2,(H,21,23)
• InChIKey: YSLLORFKGIQWCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]oxane-4-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]oxane-4-carboxamide
• 别名: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.99437
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.208819
• LogD (pH = 7.4): 2.2088187
• Log P: 2.208819
• 摩尔折射率: 94.9292 cm^3
• 极化性: 37.17307 Å^3
• 极化表面积: 67.79 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: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.7
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6