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

• ChemBase编号: 600054
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: n1c(onc1COc1ccccc1)c1cnc(NCc2onc(c2)CC)cc1
• Canonical SMILES: CCc1noc(c1)CNc1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H19N5O3/c1-2-15-10-17(27-24-15)12-22-18-9-8-14(11-21-18)20-23-19(25-28-20)13-26-16-6-4-3-5-7-16/h3-11H,2,12-13H2,1H3,(H,21,22)
• InChIKey: CKSZVPCUBJQVCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.901423
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6003735
• LogD (pH = 7.4): 3.707157
• Log P: 3.7087128
• 摩尔折射率: 115.8631 cm^3
• 极化性: 39.105907 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.66
• LOG S: -5.56
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 7