5-(2-chlorophenyl)-N-[2-(4-hydroxyphenyl)ethyl]-2-methylfuran-3-carboxamide

• ChemBase编号: 594329
• 分子式: C20H18ClNO3
• 平均质量: 355.81482
• 单一同位素质量: 355.09752112
• SMILES: c1(cc(oc1C)c1c(Cl)cccc1)C(=O)NCCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CCNC(=O)c1cc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C20H18ClNO3/c1-13-17(12-19(25-13)16-4-2-3-5-18(16)21)20(24)22-11-10-14-6-8-15(23)9-7-14/h2-9,12,23H,10-11H2,1H3,(H,22,24)
• InChIKey: OFTOHJHVSMHFPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[2-(4-hydroxyphenyl)ethyl]-2-methylfuran-3-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[2-(4-hydroxyphenyl)ethyl]-2-methylfuran-3-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 9.504585
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2681665
• LogD (pH = 7.4): 4.2648287
• Log P: 4.268209
• 摩尔折射率: 98.8632 cm^3
• 极化性: 38.500416 Å^3
• 极化表面积: 62.47 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: 3
• 质子供体: 2
• Log P: 4.23
• LOG S: -4.82
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5