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

• ChemBase编号: 513253
• 分子式: C25H39N3O4
• 平均质量: 445.59486
• 单一同位素质量: 445.29405674
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CC1OCCC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C25H39N3O4/c1-3-4-14-27(2)25(31)22-18-28(16-20-13-10-15-32-20)17-21(23(22)29)24(30)26-19-11-8-6-5-7-9-12-19/h17-20H,3-16H2,1-2H3,(H,26,30)
• InChIKey: KNCRVQNQPCUEAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.293981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3193238
• LogD (pH = 7.4): 3.3193247
• Log P: 3.3193247
• 摩尔折射率: 125.7387 cm^3
• 极化性: 48.434273 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.01
• LOG S: -5.93
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6