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

• ChemBase编号: 357687
• 分子式: C26H35N3O5
• 平均质量: 469.5732
• 单一同位素质量: 469.25767124
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)NC(COC)C
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)NC(COC)C
• InChI: InChI=1S/C26H35N3O5/c1-19(17-34-3)28-25(32)22-16-29(13-14-33-2)15-21(23(22)30)24(31)27-18-26(11-7-8-12-26)20-9-5-4-6-10-20/h4-6,9-10,15-16,19H,7-8,11-14,17-18H2,1-3H3,(H,27,31)(H,28,32)
• InChIKey: XUNHLZYZRVXTFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.049253
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1688957
• LogD (pH = 7.4): 2.168896
• Log P: 2.1688962
• 摩尔折射率: 130.6404 cm^3
• 极化性: 50.2444 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -5.08
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 9