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

• ChemBase编号: 351862
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H20N2O2/c1-11-9-12(2)19-17(21)16(11)18(22)20-15-8-7-13-5-3-4-6-14(13)10-15/h3-6,9,15H,7-8,10H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: RTAZBKKFTCKYTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034845
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0236297
• LogD (pH = 7.4): 2.0235417
• Log P: 2.023631
• 摩尔折射率: 87.888 cm^3
• 极化性: 32.899223 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 2.24
• LOG S: -3.27
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 2