N-methyl-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 389574
• 分子式: C17H18N2O2
• 平均质量: 282.33702
• 单一同位素质量: 282.13682783
• SMILES: C(=O)(c1c[nH]c(=O)cc1)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: CN(C1CCCc2c1cccc2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C17H18N2O2/c1-19(17(21)13-9-10-16(20)18-11-13)15-8-4-6-12-5-2-3-7-14(12)15/h2-3,5,7,9-11,15H,4,6,8H2,1H3,(H,18,20)
• InChIKey: MOAUFPXGBZPMBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-methyl-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyridine-3-carboxamide
• 别名: N-methyl-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.587073
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8055873
• LogD (pH = 7.4): 1.8053412
• Log P: 1.8055913
• 摩尔折射率: 82.4545 cm^3
• 极化性: 30.97918 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.22
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2