N-{[3-(difluoromethoxy)phenyl]methyl}-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 367384
• 分子式: C19H20F2N2O3
• 平均质量: 362.3705064
• 单一同位素质量: 362.14419895
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NCc1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)CNC(=O)c1cc2CCCCc2n(c1=O)C)F
• InChI: InChI=1S/C19H20F2N2O3/c1-23-16-8-3-2-6-13(16)10-15(18(23)25)17(24)22-11-12-5-4-7-14(9-12)26-19(20)21/h4-5,7,9-10,19H,2-3,6,8,11H2,1H3,(H,22,24)
• InChIKey: AWRURMNXUMIJTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(difluoromethoxy)phenyl]methyl}-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-{[3-(difluoromethoxy)phenyl]methyl}-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-[3-(difluoromethoxy)benzyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.014335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6868737
• LogD (pH = 7.4): 2.6868737
• Log P: 2.6868737
• 摩尔折射率: 94.2438 cm^3
• 极化性: 34.91115 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: 2.26
• LOG S: -3.77
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5