1-(2-methoxyethyl)-4-oxo-N3-[(1-phenylcyclopentyl)methyl]-N5-[2-(propan-2-yloxy)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 860466
• 分子式: C27H37N3O5
• 平均质量: 483.59978
• 单一同位素质量: 483.2733213
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCOC(C)C)C(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)NCCOC(C)C
• InChI: InChI=1S/C27H37N3O5/c1-20(2)35-15-13-28-25(32)22-17-30(14-16-34-3)18-23(24(22)31)26(33)29-19-27(11-7-8-12-27)21-9-5-4-6-10-21/h4-6,9-10,17-18,20H,7-8,11-16,19H2,1-3H3,(H,28,32)(H,29,33)
• InChIKey: GQAGALKPEPJNPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-oxo-N3-[(1-phenylcyclopentyl)methyl]-N5-[2-(propan-2-yloxy)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(2-isopropoxyethyl)-1-(2-methoxyethyl)-4-oxo-N5-[(1-phenylcyclopentyl)methyl]pyridine-3,5-dicarboxamide
• 别名: N-(2-isopropoxyethyl)-1-(2-methoxyethyl)-4-oxo-N'-[(1-phenylcyclopentyl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.822484
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5257037
• LogD (pH = 7.4): 2.5257041
• Log P: 2.5257041
• 摩尔折射率: 135.389 cm^3
• 极化性: 52.08249 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: 1.66
• LOG S: -5.18
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 10