ethyl 2-(4-{[(2-fluoro-5-methylphenyl)carbamoyl]methyl}morpholin-3-yl)acetate

• ChemBase编号: 571106
• 分子式: C17H23FN2O4
• 平均质量: 338.3739232
• 单一同位素质量: 338.16418545
• SMILES: N1(C(CC(=O)OCC)COCC1)CC(=O)Nc1c(ccc(c1)C)F
• Canonical SMILES: CCOC(=O)CC1COCCN1CC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C17H23FN2O4/c1-3-24-17(22)9-13-11-23-7-6-20(13)10-16(21)19-15-8-12(2)4-5-14(15)18/h4-5,8,13H,3,6-7,9-11H2,1-2H3,(H,19,21)
• InChIKey: NHOYWECPLAYMGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{[(2-fluoro-5-methylphenyl)carbamoyl]methyl}morpholin-3-yl)acetate
• IUPAC传统名: ethyl 2-(4-{[(2-fluoro-5-methylphenyl)carbamoyl]methyl}morpholin-3-yl)acetate
• 别名: ethyl (4-{2-[(2-fluoro-5-methylphenyl)amino]-2-oxoethyl}morpholin-3-yl)acetate

理论计算性质

JChem

• Acid pKa: 11.549066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7844002
• LogD (pH = 7.4): 1.8170798
• Log P: 1.8175427
• 摩尔折射率: 88.654 cm^3
• 极化性: 33.69527 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.73
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7