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

• ChemBase编号: 317657
• 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)NCc1c(ccc(c1)F)C)C(=O)NC(c1sccc1)CC
• Canonical SMILES: COCCn1cc(C(=O)NCc2cc(F)ccc2C)c(=O)c(c1)C(=O)NC(c1cccs1)CC
• InChI: InChI=1S/C25H28FN3O4S/c1-4-21(22-6-5-11-34-22)28-25(32)20-15-29(9-10-33-3)14-19(23(20)30)24(31)27-13-17-12-18(26)8-7-16(17)2/h5-8,11-12,14-15,21H,4,9-10,13H2,1-3H3,(H,27,31)(H,28,32)
• InChIKey: WHYNYTAFVPPMAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(5-fluoro-2-methylphenyl)methyl]-1-(2-methoxyethyl)-4-oxo-N5-[1-(thiophen-2-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[(5-fluoro-2-methylphenyl)methyl]-1-(2-methoxyethyl)-4-oxo-N5-[1-(thiophen-2-yl)propyl]pyridine-3,5-dicarboxamide
• 别名: N-(5-fluoro-2-methylbenzyl)-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: 12.857771
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5748253
• LogD (pH = 7.4): 3.574824
• Log P: 3.5748255
• 摩尔折射率: 129.8565 cm^3
• 极化性: 48.947033 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: 2.12
• LOG S: -6.82
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8