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

• ChemBase编号: 442566
• 分子式: C25H39N3O5
• 平均质量: 461.59426
• 单一同位素质量: 461.28897136
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCCOCC)C(=O)NC1CCCCCCC1
• Canonical SMILES: CCOCCCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C25H39N3O5/c1-2-32-14-9-13-26-24(30)21-17-28(16-20-12-8-15-33-20)18-22(23(21)29)25(31)27-19-10-6-4-3-5-7-11-19/h17-20H,2-16H2,1H3,(H,26,30)(H,27,31)
• InChIKey: FOZWGPWHHOUIKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.939922
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1415412
• LogD (pH = 7.4): 2.1415417
• Log P: 2.1415417
• 摩尔折射率: 127.6259 cm^3
• 极化性: 49.14557 Å^3
• 极化表面积: 96.97 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: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -6.17
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 8