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

• ChemBase编号: 332904
• 分子式: C24H26FN3O4S
• 平均质量: 471.5443432
• 单一同位素质量: 471.16280555
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCc1ccc(F)cc1)C(=O)NC(c1sccc1)CC
• Canonical SMILES: COCCn1cc(C(=O)NCc2ccc(cc2)F)c(=O)c(c1)C(=O)NC(c1cccs1)CC
• InChI: InChI=1S/C24H26FN3O4S/c1-3-20(21-5-4-12-33-21)27-24(31)19-15-28(10-11-32-2)14-18(22(19)29)23(30)26-13-16-6-8-17(25)9-7-16/h4-9,12,14-15,20H,3,10-11,13H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: WMOOKKIJWCUHEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-4-oxo-N5-[1-(thiophen-2-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-4-oxo-N5-[1-(thiophen-2-yl)propyl]pyridine-3,5-dicarboxamide
• 别名: N-(4-fluorobenzyl)-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: 13.162322
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0614038
• LogD (pH = 7.4): 3.0614035
• Log P: 3.0614042
• 摩尔折射率: 124.8153 cm^3
• 极化性: 47.189514 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -6.49
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8