N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 508557
• 分子式: C28H31FN2O4
• 平均质量: 478.5551432
• 单一同位素质量: 478.2267857
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C28H31FN2O4/c1-19-15-25(27(32)30-20(19)2)28(33)31(18-24-10-6-13-34-24)17-21-7-5-9-23(16-21)35-14-12-22-8-3-4-11-26(22)29/h3-5,7-9,11,15-16,24H,6,10,12-14,17-18H2,1-2H3,(H,30,32)
• InChIKey: MBTCNIBSSWAVGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-5,6-dimethyl-2-oxo-N-(tetrahydro-2-furanylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.831174
• LogD (pH = 7.4): 3.8310795
• Log P: 3.8311756
• 摩尔折射率: 134.7508 cm^3
• 极化性: 50.815685 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.41
• LOG S: -6.29
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 9