N-(2,2-dimethyloxan-4-yl)-6-(4-methoxyphenyl)-2-(thiomorpholin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 637339
• 分子式: C24H31N3O3S
• 平均质量: 441.58624
• 单一同位素质量: 441.20861287
• SMILES: c1(c(C(=O)NC2CC(OCC2)(C)C)ccc(n1)c1ccc(cc1)OC)N1CCSCC1
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(n1)N1CCSCC1)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C24H31N3O3S/c1-24(2)16-18(10-13-30-24)25-23(28)20-8-9-21(17-4-6-19(29-3)7-5-17)26-22(20)27-11-14-31-15-12-27/h4-9,18H,10-16H2,1-3H3,(H,25,28)
• InChIKey: XSGWVQOGVLJGQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-6-(4-methoxyphenyl)-2-(thiomorpholin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-6-(4-methoxyphenyl)-2-(thiomorpholin-4-yl)pyridine-3-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-6-(4-methoxyphenyl)-2-(4-thiomorpholinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.45472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3657343
• LogD (pH = 7.4): 3.4264588
• Log P: 3.427292
• 摩尔折射率: 126.7383 cm^3
• 极化性: 49.421482 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.64
• LOG S: -6.68
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4