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

• ChemBase编号: 508913
• 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)NCC(O)CC
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)NCC(CC)O
• InChI: InChI=1S/C26H35N3O5/c1-3-20(30)15-27-24(32)21-16-29(13-14-34-2)17-22(23(21)31)25(33)28-18-26(11-7-8-12-26)19-9-5-4-6-10-19/h4-6,9-10,16-17,20,30H,3,7-8,11-15,18H2,1-2H3,(H,27,32)(H,28,33)
• InChIKey: KTEKHKFEBHBSOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.542811
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.0482914
• LogD (pH = 7.4): 2.048292
• Log P: 2.048292
• 摩尔折射率: 130.4132 cm^3
• 极化性: 50.17298 Å^3
• 极化表面积: 107.97 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: 3
• Log P: 1.04
• LOG S: -5.98
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 9