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

• ChemBase编号: 436206
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: C(=O)(c1c(nc(cc1)OC)OC)N(C(c1nocc1)C)C
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C14H17N3O4/c1-9(11-7-8-21-16-11)17(2)14(18)10-5-6-12(19-3)15-13(10)20-4/h5-9H,1-4H3
• InChIKey: XVADWJFYUJDZBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6663898
• LogD (pH = 7.4): 1.6663929
• Log P: 1.666393
• 摩尔折射率: 76.3526 cm^3
• 极化性: 28.49669 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.44
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5