N3-[2-(cyclohex-1-en-1-yl)ethyl]-N5-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 581942
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC1=CCCCC1)C(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)c1cn(Cc2ccccc2OC)cc(c1=O)C(=O)NCCC1=CCCCC1)(C)C
• InChI: InChI=1S/C28H37N3O5/c1-28(2,19-32)18-30-27(35)23-17-31(15-21-11-7-8-12-24(21)36-3)16-22(25(23)33)26(34)29-14-13-20-9-5-4-6-10-20/h7-9,11-12,16-17,32H,4-6,10,13-15,18-19H2,1-3H3,(H,29,34)(H,30,35)
• InChIKey: KQTRQAUUZUZWPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(cyclohex-1-en-1-yl)ethyl]-N5-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[2-(cyclohex-1-en-1-yl)ethyl]-N5-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxyphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-N'-(3-hydroxy-2,2-dimethylpropyl)-1-(2-methoxybenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.667551
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.6484056
• LogD (pH = 7.4): 2.648406
• Log P: 2.648406
• 摩尔折射率: 140.7633 cm^3
• 极化性: 53.58815 Å^3
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.07
• LOG S: -7.27
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 10