N-{4-[2-(4-fluorophenyl)morpholine-4-carbonyl]-3-hydroxyphenyl}acetamide

• ChemBase编号: 782987
• 分子式: C19H19FN2O4
• 平均质量: 358.3635632
• 单一同位素质量: 358.13288532
• SMILES: C(=O)(c1c(cc(NC(=O)C)cc1)O)N1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)O)C(=O)N1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C19H19FN2O4/c1-12(23)21-15-6-7-16(17(24)10-15)19(25)22-8-9-26-18(11-22)13-2-4-14(20)5-3-13/h2-7,10,18,24H,8-9,11H2,1H3,(H,21,23)
• InChIKey: CZMMSUIFEPCITL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(4-fluorophenyl)morpholine-4-carbonyl]-3-hydroxyphenyl}acetamide
• IUPAC传统名: N-{4-[2-(4-fluorophenyl)morpholine-4-carbonyl]-3-hydroxyphenyl}acetamide
• 别名: N-(4-{[2-(4-fluorophenyl)morpholin-4-yl]carbonyl}-3-hydroxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 7.8622417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5619574
• LogD (pH = 7.4): 2.4362483
• Log P: 2.563825
• 摩尔折射率: 95.3474 cm^3
• 极化性: 35.29643 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.26
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3