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

• ChemBase编号: 856348
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c12c(onc2C)nc(cc1C(=O)N(Cc1cc(no1)c1cnccc1)C)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N(Cc1onc(c1)c1cccnc1)C)C
• InChI: InChI=1S/C19H17N5O3/c1-11-7-15(17-12(2)22-27-18(17)21-11)19(25)24(3)10-14-8-16(23-26-14)13-5-4-6-20-9-13/h4-9H,10H2,1-3H3
• InChIKey: OFIISSPNDVQWEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.87559825
• LogD (pH = 7.4): 0.89140815
• Log P: 0.8916144
• 摩尔折射率: 98.2176 cm^3
• 极化性: 37.963604 Å^3
• 极化表面积: 98.15 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: 7
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.8
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4