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

• ChemBase编号: 503996
• 分子式: C25H32FN3O4
• 平均质量: 457.5376832
• 单一同位素质量: 457.23768474
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NCCc1cccc(c1)F)C
• InChI: InChI=1S/C25H32FN3O4/c1-17(2)8-10-27-24(31)21-15-29(14-20-7-4-12-33-20)16-22(23(21)30)25(32)28-11-9-18-5-3-6-19(26)13-18/h3,5-6,13,15-17,20H,4,7-12,14H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: XKQKQNCPXWHTEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.49568
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8500957
• LogD (pH = 7.4): 2.850096
• Log P: 2.850096
• 摩尔折射率: 124.7584 cm^3
• 极化性: 47.39088 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -7.44
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 9