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

• ChemBase编号: 759888
• 分子式: C25H26FN3O4S
• 平均质量: 483.5550432
• 单一同位素质量: 483.16280555
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)NCc1sccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NCc1cccs1
• InChI: InChI=1S/C25H26FN3O4S/c26-18-5-1-4-17(12-18)8-9-27-24(31)21-15-29(14-19-6-2-10-33-19)16-22(23(21)30)25(32)28-13-20-7-3-11-34-20/h1,3-5,7,11-12,15-16,19H,2,6,8-10,13-14H2,(H,27,31)(H,28,32)
• InChIKey: TYQAIGDZJPDKST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.712506
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8765323
• LogD (pH = 7.4): 2.8765323
• Log P: 2.8765326
• 摩尔折射率: 127.8387 cm^3
• 极化性: 48.307686 Å^3
• 极化表面积: 87.74 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: 1.43
• LOG S: -7.7
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 9