2,6-dimethoxy-N-[2-(4-methylmorpholin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 573771
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: c1(c(nc(cc1)OC)OC)C(=O)NCCC1OCCN(C1)C
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NCCC1OCCN(C1)C
• InChI: InChI=1S/C15H23N3O4/c1-18-8-9-22-11(10-18)6-7-16-14(19)12-4-5-13(20-2)17-15(12)21-3/h4-5,11H,6-10H2,1-3H3,(H,16,19)
• InChIKey: SGCWOYSGIFBUHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-[2-(4-methylmorpholin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-[2-(4-methylmorpholin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 2,6-dimethoxy-N-[2-(4-methylmorpholin-2-yl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.332435
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0705725
• LogD (pH = 7.4): 0.41411227
• Log P: 0.62333316
• 摩尔折射率: 83.0588 cm^3
• 极化性: 31.738506 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.4
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 6