7-fluoro-N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 485744
• 分子式: C18H16FNO3
• 平均质量: 313.3229432
• 单一同位素质量: 313.1114216
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CCNC(=O)c1oc2c(c1C)cccc2F
• InChI: InChI=1S/C18H16FNO3/c1-11-14-3-2-4-15(19)17(14)23-16(11)18(22)20-10-9-12-5-7-13(21)8-6-12/h2-8,21H,9-10H2,1H3,(H,20,22)
• InChIKey: GLMIIWKEVKFZBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-fluoro-N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
• 别名: 7-fluoro-N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.504586
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4923363
• LogD (pH = 7.4): 3.4889987
• Log P: 3.492379
• 摩尔折射率: 85.3578 cm^3
• 极化性: 32.852116 Å^3
• 极化表面积: 62.47 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: 3
• 质子供体: 2
• Log P: 3.3
• LOG S: -5.22
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4