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

• ChemBase编号: 344306
• 分子式: C26H31N3O4S
• 平均质量: 481.60704
• 单一同位素质量: 481.20352749
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCCc1ccccc1)C(=O)NC(c1sccc1)CC
• Canonical SMILES: COCCn1cc(C(=O)NCCCc2ccccc2)c(=O)c(c1)C(=O)NC(c1cccs1)CC
• InChI: InChI=1S/C26H31N3O4S/c1-3-22(23-12-8-16-34-23)28-26(32)21-18-29(14-15-33-2)17-20(24(21)30)25(31)27-13-7-11-19-9-5-4-6-10-19/h4-6,8-10,12,16-18,22H,3,7,11,13-15H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: JTOFJMYVFLHKKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.357257
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6519315
• LogD (pH = 7.4): 3.6519315
• Log P: 3.651932
• 摩尔折射率: 133.9549 cm^3
• 极化性: 51.156876 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -7.18
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 10