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

• ChemBase编号: 317592
• 分子式: C25H33N3O4S
• 平均质量: 471.61222
• 单一同位素质量: 471.21917755
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCC1=CCCCC1)C(=O)NC(c1sccc1)CC
• Canonical SMILES: COCCn1cc(C(=O)NCCC2=CCCCC2)c(=O)c(c1)C(=O)NC(c1cccs1)CC
• InChI: InChI=1S/C25H33N3O4S/c1-3-21(22-10-7-15-33-22)27-25(31)20-17-28(13-14-32-2)16-19(23(20)29)24(30)26-12-11-18-8-5-4-6-9-18/h7-8,10,15-17,21H,3-6,9,11-14H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: DYKITSQDXWBLBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(cyclohex-1-en-1-yl)ethyl]-1-(2-methoxyethyl)-4-oxo-N5-[1-(thiophen-2-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[2-(cyclohex-1-en-1-yl)ethyl]-1-(2-methoxyethyl)-4-oxo-N5-[1-(thiophen-2-yl)propyl]pyridine-3,5-dicarboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-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: 13.278749
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2695475
• LogD (pH = 7.4): 3.2695472
• Log P: 3.2695477
• 摩尔折射率: 131.2593 cm^3
• 极化性: 49.811108 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -7.03
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 9