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

• ChemBase编号: 417777
• 分子式: C25H28FN3O4S
• 平均质量: 485.5709232
• 单一同位素质量: 485.17845561
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCc1c(F)cccc1)C(=O)NC(c1sccc1)CC
• Canonical SMILES: COCCn1cc(C(=O)NCCc2ccccc2F)c(=O)c(c1)C(=O)NC(c1cccs1)CC
• InChI: InChI=1S/C25H28FN3O4S/c1-3-21(22-9-6-14-34-22)28-25(32)19-16-29(12-13-33-2)15-18(23(19)30)24(31)27-11-10-17-7-4-5-8-20(17)26/h4-9,14-16,21H,3,10-13H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: MUULFYJQFAJRFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.914173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.350065
• LogD (pH = 7.4): 3.350064
• Log P: 3.3500652
• 摩尔折射率: 129.5703 cm^3
• 极化性: 49.023212 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: 1.8
• LOG S: -6.98
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 9