N3-(1-methoxybutan-2-yl)-1-(2-methoxyethyl)-4-oxo-N5-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 422920
• 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)NCC1(c2ccccc2)CCCC1)C(=O)NC(COC)CC
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)NC(COC)CC
• InChI: InChI=1S/C27H37N3O5/c1-4-21(18-35-3)29-26(33)23-17-30(14-15-34-2)16-22(24(23)31)25(32)28-19-27(12-8-9-13-27)20-10-6-5-7-11-20/h5-7,10-11,16-17,21H,4,8-9,12-15,18-19H2,1-3H3,(H,28,32)(H,29,33)
• InChIKey: JVIAFVZCADUTJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.935376
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.691418
• LogD (pH = 7.4): 2.6914184
• Log P: 2.6914184
• 摩尔折射率: 135.1644 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: -5.03
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 9