N3-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-N5-[2-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 515159
• 分子式: C26H35N3O4S
• 平均质量: 485.6388
• 单一同位素质量: 485.23482762
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1sccc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)NCCc1cccs1
• InChI: InChI=1S/C26H35N3O4S/c30-24-22(25(31)27-13-12-21-11-7-15-34-21)17-29(16-20-10-6-14-33-20)18-23(24)26(32)28-19-8-4-2-1-3-5-9-19/h7,11,15,17-20H,1-6,8-10,12-14,16H2,(H,27,31)(H,28,32)
• InChIKey: ZQLNJJLVFNNIEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-N5-[2-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-N5-[2-(thiophen-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-cyclooctyl-4-oxo-1-(tetrahydro-2-furanylmethyl)-N'-[2-(2-thienyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.861568
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6977646
• LogD (pH = 7.4): 3.6977654
• Log P: 3.6977654
• 摩尔折射率: 133.3363 cm^3
• 极化性: 51.171917 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -7.39
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8