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

• ChemBase编号: 458453
• 分子式: C26H30FN3O4
• 平均质量: 467.5325032
• 单一同位素质量: 467.22203468
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NCCc1cccc(c1)F)CC=C
• InChI: InChI=1S/C26H30FN3O4/c1-3-12-30(13-4-2)26(33)23-18-29(16-21-9-6-14-34-21)17-22(24(23)31)25(32)28-11-10-19-7-5-8-20(27)15-19/h3-5,7-8,15,17-18,21H,1-2,6,9-14,16H2,(H,28,32)
• InChIKey: ZFGKIWVROYOLIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.780327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9253528
• LogD (pH = 7.4): 2.9253535
• Log P: 2.9253538
• 摩尔折射率: 129.5583 cm^3
• 极化性: 48.73457 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.06
• LOG S: -5.97
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 11