1-[(2-methoxyphenyl)methyl]-N3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-N5-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 619171
• 分子式: C24H29N5O5
• 平均质量: 467.51756
• 单一同位素质量: 467.21686905
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)NCc1nonc1C
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(c1)C(=O)NCc1nonc1C
• InChI: InChI=1S/C24H29N5O5/c1-15(2)9-10-25-23(31)18-13-29(12-17-7-5-6-8-21(17)33-4)14-19(22(18)30)24(32)26-11-20-16(3)27-34-28-20/h5-8,13-15H,9-12H2,1-4H3,(H,25,31)(H,26,32)
• InChIKey: CXICQTUYNAUYDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-N3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-N5-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-N3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-N5-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-(2-methoxybenzyl)-N-(3-methylbutyl)-N'-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.810577
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.3686328
• LogD (pH = 7.4): 1.3686316
• Log P: 1.368633
• 摩尔折射率: 127.048 cm^3
• 极化性: 47.574306 Å^3
• 极化表面积: 126.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.01
• LOG S: -5.79
• 极化表面积: 128.35 Å^2
• 可自由旋转的化学键: 8