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

• ChemBase编号: 511713
• 分子式: C24H25F2N3O4S
• 平均质量: 489.5348064
• 单一同位素质量: 489.15338374
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCc1c(cc(cc1)F)F)C(=O)NC(c1sccc1)CC
• Canonical SMILES: COCCn1cc(C(=O)NCc2ccc(cc2F)F)c(=O)c(c1)C(=O)NC(c1cccs1)CC
• InChI: InChI=1S/C24H25F2N3O4S/c1-3-20(21-5-4-10-34-21)28-24(32)18-14-29(8-9-33-2)13-17(22(18)30)23(31)27-12-15-6-7-16(25)11-19(15)26/h4-7,10-11,13-14,20H,3,8-9,12H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: WEDGWPYTOVBRHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(2,4-difluorophenyl)methyl]-1-(2-methoxyethyl)-4-oxo-N5-[1-(thiophen-2-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[(2,4-difluorophenyl)methyl]-1-(2-methoxyethyl)-4-oxo-N5-[1-(thiophen-2-yl)propyl]pyridine-3,5-dicarboxamide
• 别名: N-(2,4-difluorobenzyl)-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: 12.567051
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2041056
• LogD (pH = 7.4): 3.2041035
• Log P: 3.204106
• 摩尔折射率: 125.0317 cm^3
• 极化性: 46.933018 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: 1.82
• LOG S: -6.71
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8