N3-[2-(4-fluorophenyl)ethyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 449348
• 分子式: C24H24FN3O4
• 平均质量: 437.4634632
• 单一同位素质量: 437.17508448
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)NCCc1ccc(F)cc1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C24H24FN3O4/c1-3-11-26-23(30)20-14-28(13-19-9-4-16(2)32-19)15-21(22(20)29)24(31)27-12-10-17-5-7-18(25)8-6-17/h3-9,14-15H,1,10-13H2,2H3,(H,26,30)(H,27,31)
• InChIKey: LVYISMWXLAGXHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(4-fluorophenyl)ethyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[2-(4-fluorophenyl)ethyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• 别名: N-allyl-N'-[2-(4-fluorophenyl)ethyl]-1-[(5-methyl-2-furyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.229198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5361195
• LogD (pH = 7.4): 2.5361197
• Log P: 2.53612
• 摩尔折射率: 119.3974 cm^3
• 极化性: 44.36495 Å^3
• 极化表面积: 91.65 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: 2
• Log P: 1.58
• LOG S: -7.46
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 9