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

• ChemBase编号: 859828
• 分子式: C26H28FN3O4S
• 平均质量: 497.5816232
• 单一同位素质量: 497.17845561
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)N(Cc1cscc1)C
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C26H28FN3O4S/c1-29(13-19-8-11-35-17-19)26(33)23-16-30(14-21-6-3-10-34-21)15-22(24(23)31)25(32)28-9-7-18-4-2-5-20(27)12-18/h2,4-5,8,11-12,15-17,21H,3,6-7,9-10,13-14H2,1H3,(H,28,32)
• InChIKey: OAVKTDIFRCNVML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.584693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9677687
• LogD (pH = 7.4): 2.9677691
• Log P: 2.9677691
• 摩尔折射率: 132.9513 cm^3
• 极化性: 50.136845 Å^3
• 极化表面积: 78.95 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: 1.34
• LOG S: -6.89
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 9