butyl 3-{[(4-fluorophenyl)carbamoyl]methyl}morpholine-4-carboxylate

• ChemBase编号: 369698
• 分子式: C17H23FN2O4
• 平均质量: 338.3739232
• 单一同位素质量: 338.16418545
• SMILES: N1(C(=O)OCCCC)C(CC(=O)Nc2ccc(F)cc2)COCC1
• Canonical SMILES: CCCCOC(=O)N1CCOCC1CC(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2O4/c1-2-3-9-24-17(22)20-8-10-23-12-15(20)11-16(21)19-14-6-4-13(18)5-7-14/h4-7,15H,2-3,8-12H2,1H3,(H,19,21)
• InChIKey: GIKFPJFDCGVUIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 3-{[(4-fluorophenyl)carbamoyl]methyl}morpholine-4-carboxylate
• IUPAC传统名: butyl 3-{[(4-fluorophenyl)carbamoyl]methyl}morpholine-4-carboxylate
• 别名: butyl 3-{2-[(4-fluorophenyl)amino]-2-oxoethyl}-4-morpholinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.376241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4935205
• LogD (pH = 7.4): 2.4935205
• Log P: 2.4935205
• 摩尔折射率: 87.7789 cm^3
• 极化性: 33.396618 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.66
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7