1,6-dimethyl-2-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 832839
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)NC(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: CC(c1ccc2c(c1)CCCC2)NC(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C20H24N2O2/c1-13-8-11-18(20(24)22(13)3)19(23)21-14(2)16-10-9-15-6-4-5-7-17(15)12-16/h8-12,14H,4-7H2,1-3H3,(H,21,23)
• InChIKey: LTCRHOVQIUWLEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-2-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,6-dimethyl-2-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 1,6-dimethyl-2-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.33671
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0398893
• LogD (pH = 7.4): 3.0398896
• Log P: 3.0398896
• 摩尔折射率: 98.0679 cm^3
• 极化性: 36.42708 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.26
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 3