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

• ChemBase编号: 601914
• 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)NCCCOCC
• Canonical SMILES: CCOCCCNC(=O)c1cn(cc(c1=O)C(=O)NCCC1=CCCCC1)Cc1ccccc1OC
• InChI: InChI=1S/C28H37N3O5/c1-3-36-17-9-15-29-27(33)23-19-31(18-22-12-7-8-13-25(22)35-2)20-24(26(23)32)28(34)30-16-14-21-10-5-4-6-11-21/h7-8,10,12-13,19-20H,3-6,9,11,14-18H2,1-2H3,(H,29,33)(H,30,34)
• InChIKey: JPSJAVSZVXIKRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.859379
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.676665
• LogD (pH = 7.4): 2.6766653
• Log P: 2.6766655
• 摩尔折射率: 141.5038 cm^3
• 极化性: 53.65999 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.41
• LOG S: -7.6
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 10