1-cyclohexyl-N3-cyclopropyl-N5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 537055
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCc1c2c(ccc1OC)cccc2)C(=O)NC1CC1
• Canonical SMILES: COc1ccc2c(c1CNC(=O)c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1)cccc2
• InChI: InChI=1S/C28H31N3O4/c1-35-25-14-11-18-7-5-6-10-21(18)22(25)15-29-27(33)23-16-31(20-8-3-2-4-9-20)17-24(26(23)32)28(34)30-19-12-13-19/h5-7,10-11,14,16-17,19-20H,2-4,8-9,12-13,15H2,1H3,(H,29,33)(H,30,34)
• InChIKey: MJTONLZFZOMHHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3-cyclopropyl-N5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3-cyclopropyl-N5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N-cyclopropyl-N'-[(2-methoxy-1-naphthyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.752585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.485866
• LogD (pH = 7.4): 3.4858663
• Log P: 3.4858663
• 摩尔折射率: 134.2489 cm^3
• 极化性: 52.606064 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 2.77
• LOG S: -7.85
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6