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

• ChemBase编号: 538778
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CC1OCCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)N(Cc1ccccc1)C)NC1CCCCCCC1
• InChI: InChI=1S/C28H37N3O4/c1-30(17-21-11-6-5-7-12-21)28(34)25-20-31(18-23-15-10-16-35-23)19-24(26(25)32)27(33)29-22-13-8-3-2-4-9-14-22/h5-7,11-12,19-20,22-23H,2-4,8-10,13-18H2,1H3,(H,29,33)
• InChIKey: KUJJMNHMRJHIRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-benzyl-N5-cyclooctyl-N3-methyl-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-benzyl-N5-cyclooctyl-N3-methyl-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N-benzyl-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: 15.235274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7198982
• LogD (pH = 7.4): 3.7198987
• Log P: 3.7198987
• 摩尔折射率: 136.4777 cm^3
• 极化性: 52.492348 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -6.41
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7