N-cyclobutyl-2-{4-[2-(2,4-difluorophenyl)acetyl]morpholin-3-yl}acetamide

• ChemBase编号: 423297
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)F)C(CC(=O)NC2CCC2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)Cc1ccc(cc1F)F)NC1CCC1
• InChI: InChI=1S/C18H22F2N2O3/c19-13-5-4-12(16(20)9-13)8-18(24)22-6-7-25-11-15(22)10-17(23)21-14-2-1-3-14/h4-5,9,14-15H,1-3,6-8,10-11H2,(H,21,23)
• InChIKey: HYVSAFDXDPBFPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-2-{4-[2-(2,4-difluorophenyl)acetyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-cyclobutyl-2-{4-[2-(2,4-difluorophenyl)acetyl]morpholin-3-yl}acetamide
• 别名: N-cyclobutyl-2-{4-[(2,4-difluorophenyl)acetyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.396243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4199368
• LogD (pH = 7.4): 1.4199368
• Log P: 1.4199368
• 摩尔折射率: 87.4738 cm^3
• 极化性: 33.540047 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.96
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5