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

• ChemBase编号: 406867
• 分子式: C18H15N5O3
• 平均质量: 349.3434
• 单一同位素质量: 349.11748937
• SMILES: n1c(onc1COc1ccccc1)c1cnc(NCc2nocc2)cc1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)c1ccc(nc1)NCc1nocc1
• InChI: InChI=1S/C18H15N5O3/c1-2-4-15(5-3-1)24-12-17-21-18(26-23-17)13-6-7-16(19-10-13)20-11-14-8-9-25-22-14/h1-10H,11-12H2,(H,19,20)
• InChIKey: JIUUTKABFSEBFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.18032
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0331097
• LogD (pH = 7.4): 3.140925
• Log P: 3.142498
• 摩尔折射率: 106.245 cm^3
• 极化性: 35.51253 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: 1.86
• LOG S: -4.51
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 7