N3-cyclooctyl-N5-(furan-2-ylmethyl)-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 562860
• 分子式: C25H33N3O5
• 平均质量: 455.54662
• 单一同位素质量: 455.24202117
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCc1occc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)NCc1ccco1)NC1CCCCCCC1
• InChI: InChI=1S/C25H33N3O5/c29-23-21(24(30)26-14-19-10-6-12-32-19)16-28(15-20-11-7-13-33-20)17-22(23)25(31)27-18-8-4-2-1-3-5-9-18/h6,10,12,16-18,20H,1-5,7-9,11,13-15H2,(H,26,30)(H,27,31)
• InChIKey: SZDRBIQBPUMBGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.051301
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5564687
• LogD (pH = 7.4): 2.5564685
• Log P: 2.5564692
• 摩尔折射率: 123.9719 cm^3
• 极化性: 47.55325 Å^3
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -6.13
• 极化表面积: 102.57 Å^2
• 可自由旋转的化学键: 7