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

• ChemBase编号: 597476
• 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)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cn(Cc2ccccc2OC)cc(c1=O)C(=O)NCCC1=CCCCC1)C(C)C
• InChI: InChI=1S/C28H37N3O5/c1-20(2)31(15-16-32)28(35)24-19-30(17-22-11-7-8-12-25(22)36-3)18-23(26(24)33)27(34)29-14-13-21-9-5-4-6-10-21/h7-9,11-12,18-20,32H,4-6,10,13-17H2,1-3H3,(H,29,34)
• InChIKey: GNGGAPUKAOXJOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.6138296
• LogD (pH = 7.4): 2.6138303
• Log P: 2.6138303
• 摩尔折射率: 141.2027 cm^3
• 极化性: 53.58815 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 15.119567
• 质子受体: 6

Provided by Chembridge

• 质子供体: 2
• Log P: 1.74
• LOG S: -5.46
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5