N,3,6-trimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 428495
• 分子式: C18H16N6O3
• 平均质量: 364.35804
• 单一同位素质量: 364.1283884
• SMILES: n1c(noc1CN(C(=O)c1c2c(onc2C)nc(c1)C)C)c1ncccc1
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N(Cc1onc(n1)c1ccccn1)C)C
• InChI: InChI=1S/C18H16N6O3/c1-10-8-12(15-11(2)22-27-17(15)20-10)18(25)24(3)9-14-21-16(23-26-14)13-6-4-5-7-19-13/h4-8H,9H2,1-3H3
• InChIKey: ZGOHJEYUKWPESX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,6-trimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N,3,6-trimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: N,3,6-trimethyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}isoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5234871
• LogD (pH = 7.4): 1.5234886
• Log P: 1.5234888
• 摩尔折射率: 107.1161 cm^3
• 极化性: 36.467613 Å^3
• 极化表面积: 111.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.46
• 极化表面积: 111.04 Å^2
• 可自由旋转的化学键: 4