N3-[2-(4-fluorophenyl)ethyl]-N5-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 361536
• 分子式: C23H30FN3O4
• 平均质量: 431.5004032
• 单一同位素质量: 431.22203468
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCOC)C(=O)NCCc1ccc(F)cc1
• Canonical SMILES: COCCNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C23H30FN3O4/c1-16(2)9-12-27-14-19(21(28)20(15-27)23(30)26-11-13-31-3)22(29)25-10-8-17-4-6-18(24)7-5-17/h4-7,14-16H,8-13H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: ZYUNHRHVHZPICA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(4-fluorophenyl)ethyl]-N5-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[2-(4-fluorophenyl)ethyl]-N5-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N'-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.54946
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3845313
• LogD (pH = 7.4): 2.3845315
• Log P: 2.3845315
• 摩尔折射率: 117.5472 cm^3
• 极化性: 44.44105 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -6.61
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 9