1-cyclohexyl-N5-cyclopropyl-N3-[(3-methoxyphenyl)methyl]-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 841246
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC1CC1)C(=O)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1)C
• InChI: InChI=1S/C25H31N3O4/c1-27(14-17-7-6-10-20(13-17)32-2)25(31)22-16-28(19-8-4-3-5-9-19)15-21(23(22)29)24(30)26-18-11-12-18/h6-7,10,13,15-16,18-19H,3-5,8-9,11-12,14H2,1-2H3,(H,26,30)
• InChIKey: XUWCDPUFPYDIJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.093508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7200654
• LogD (pH = 7.4): 2.7200656
• Log P: 2.7200656
• 摩尔折射率: 122.6954 cm^3
• 极化性: 46.95739 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -5.79
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6