2,6-dimethoxy-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 489272
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: C(=O)(c1c(nc(cc1)OC)OC)N(C(c1nccs1)C)C
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C14H17N3O3S/c1-9(13-15-7-8-21-13)17(2)14(18)10-5-6-11(19-3)16-12(10)20-4/h5-9H,1-4H3
• InChIKey: ITCICHIIZPIJPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 2,6-dimethoxy-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9521646
• LogD (pH = 7.4): 1.9523327
• Log P: 1.9523349
• 摩尔折射率: 79.9682 cm^3
• 极化性: 30.279633 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.73
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5