5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}pyridin-2-amine

• ChemBase编号: 577231
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1c(onc1COC)c1cnc(NCc2cc(no2)CC(C)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)NCc1onc(c1)CC(C)C
• InChI: InChI=1S/C17H21N5O3/c1-11(2)6-13-7-14(24-21-13)9-19-15-5-4-12(8-18-15)17-20-16(10-23-3)22-25-17/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,18,19)
• InChIKey: QTDCHIBRYZDNCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}pyridin-2-amine
• IUPAC传统名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}pyridin-2-amine
• 别名: N-[(3-isobutylisoxazol-5-yl)methyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.901495
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.610832
• LogD (pH = 7.4): 2.7176175
• Log P: 2.7191734
• 摩尔折射率: 105.504 cm^3
• 极化性: 35.07473 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: 2.77
• LOG S: -4.07
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 8