N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 336640
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N(CCn1nc(cc1C)C)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C19H23N5O3/c1-13-5-6-16(11-20-13)26-12-17-10-18(22-27-17)19(25)23(4)7-8-24-15(3)9-14(2)21-24/h5-6,9-11H,7-8,12H2,1-4H3
• InChIKey: OCMMBJQULJDOBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.770956
• LogD (pH = 7.4): 0.9791725
• Log P: 0.9826471
• 摩尔折射率: 112.1213 cm^3
• 极化性: 37.630703 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.43
• LOG S: -4.15
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7