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

• ChemBase编号: 519878
• 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)NCCOC(C)C
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC2=CCCCC2)c(=O)c(c1)C(=O)NCCOC(C)C
• InChI: InChI=1S/C28H37N3O5/c1-20(2)36-16-15-30-28(34)24-19-31(17-22-11-7-8-12-25(22)35-3)18-23(26(24)32)27(33)29-14-13-21-9-5-4-6-10-21/h7-9,11-12,18-20H,4-6,10,13-17H2,1-3H3,(H,29,33)(H,30,34)
• InChIKey: SNMCXWUWEKCAJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.782603
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0332804
• LogD (pH = 7.4): 3.0332806
• Log P: 3.0332806
• 摩尔折射率: 141.0572 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: 12
• 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: -7.19
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 10