N-(2,3-dihydro-1H-inden-2-yl)-2-(3-fluoro-4-hydroxyphenyl)acetamide

• ChemBase编号: 629791
• 分子式: C17H16FNO2
• 平均质量: 285.3128432
• 单一同位素质量: 285.11650698
• SMILES: C(=O)(NC1Cc2c(C1)cccc2)Cc1cc(c(cc1)O)F
• Canonical SMILES: O=C(Cc1ccc(c(c1)F)O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H16FNO2/c18-15-7-11(5-6-16(15)20)8-17(21)19-14-9-12-3-1-2-4-13(12)10-14/h1-7,14,20H,8-10H2,(H,19,21)
• InChIKey: BVZUHLNIJVMPBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-2-(3-fluoro-4-hydroxyphenyl)acetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2-(3-fluoro-4-hydroxyphenyl)acetamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-2-(3-fluoro-4-hydroxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.406911
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9791203
• LogD (pH = 7.4): 2.9392056
• Log P: 2.979654
• 摩尔折射率: 78.6292 cm^3
• 极化性: 29.866129 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.34
• LOG S: -3.55
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3