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

• ChemBase编号: 531540
• 分子式: C29H39N3O4
• 平均质量: 493.63766
• 单一同位素质量: 493.29405674
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CC1OCCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)CCc1ccccc1
• InChI: InChI=1S/C29H39N3O4/c1-31(17-16-22-11-6-5-7-12-22)29(35)26-21-32(19-24-15-10-18-36-24)20-25(27(26)33)28(34)30-23-13-8-3-2-4-9-14-23/h5-7,11-12,20-21,23-24H,2-4,8-10,13-19H2,1H3,(H,30,34)
• InChIKey: WQBXFZWJNWVMGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.240759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.008559
• LogD (pH = 7.4): 4.0085597
• Log P: 4.00856
• 摩尔折射率: 141.2327 cm^3
• 极化性: 54.334717 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: 2.52
• LOG S: -6.98
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 8