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

• ChemBase编号: 402951
• 分子式: C25H29N3O4S
• 平均质量: 467.58046
• 单一同位素质量: 467.18787742
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCc1ccc(cc1)C)C(=O)NC(c1sccc1)CC
• Canonical SMILES: COCCn1cc(C(=O)NCc2ccc(cc2)C)c(=O)c(c1)C(=O)NC(c1cccs1)CC
• InChI: InChI=1S/C25H29N3O4S/c1-4-21(22-6-5-13-33-22)27-25(31)20-16-28(11-12-32-3)15-19(23(20)29)24(30)26-14-18-9-7-17(2)8-10-18/h5-10,13,15-16,21H,4,11-12,14H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: MTCOMZDZFUJCAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.304229
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4321232
• LogD (pH = 7.4): 3.4321232
• Log P: 3.4321237
• 摩尔折射率: 129.6401 cm^3
• 极化性: 49.241 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: 2.03
• LOG S: -6.72
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8