5-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 719670
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c12c(noc1CCN(C2)Cc1nc(no1)C(=O)NC)c1cc(OC)ccc1
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCc2c(C1)c(no2)c1cccc(c1)OC
• InChI: InChI=1S/C18H19N5O4/c1-19-18(24)17-20-15(27-22-17)10-23-7-6-14-13(9-23)16(21-26-14)11-4-3-5-12(8-11)25-2/h3-5,8H,6-7,9-10H2,1-2H3,(H,19,24)
• InChIKey: RCELACJXVCMPBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[3-(3-methoxyphenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.636035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0412525
• LogD (pH = 7.4): 1.3413965
• Log P: 1.3469499
• 摩尔折射率: 98.7593 cm^3
• 极化性: 37.300106 Å^3
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.39
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 5