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

• ChemBase编号: 680789
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCc1cc(ccc1)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: Cc1cccc(c1)CNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C28H37N3O4/c1-20-9-7-10-21(15-20)16-29-27(33)24-18-31(17-23-13-8-14-35-23)19-25(26(24)32)28(34)30-22-11-5-3-2-4-6-12-22/h7,9-10,15,18-19,22-23H,2-6,8,11-14,16-17H2,1H3,(H,29,33)(H,30,34)
• InChIKey: KZAAQINKXCXOJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.863819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0096436
• LogD (pH = 7.4): 4.009644
• Log P: 4.009644
• 摩尔折射率: 136.6222 cm^3
• 极化性: 52.415615 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 3.19
• LOG S: -7.58
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7