N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 645036
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: n1c(onc1COc1ccccc1)c1cnc(NCc2noc(c2)C)cc1
• Canonical SMILES: Cc1onc(c1)CNc1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C19H17N5O3/c1-13-9-15(23-26-13)11-21-17-8-7-14(10-20-17)19-22-18(24-27-19)12-25-16-5-3-2-4-6-16/h2-10H,11-12H2,1H3,(H,20,21)
• InChIKey: ZINOHTOPNMJLAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-[(5-methyl-3-isoxazolyl)methyl]-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.179705
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1896338
• LogD (pH = 7.4): 3.2974498
• Log P: 3.299023
• 摩尔折射率: 111.3947 cm^3
• 极化性: 37.272373 Å^3
• 极化表面积: 99.1 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: 1
• Log P: 2.13
• LOG S: -5.16
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 7