3-(2H-1,3-benzodioxol-5-yl)-5-(thiophen-3-ylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 348140
• 分子式: C18H16N2O3S
• 平均质量: 340.39624
• 单一同位素质量: 340.08816338
• SMILES: c12c(noc1CCN(C2)Cc1cscc1)c1cc2c(OCO2)cc1
• Canonical SMILES: c1scc(c1)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H16N2O3S/c1-2-16-17(22-11-21-16)7-13(1)18-14-9-20(5-3-15(14)23-19-18)8-12-4-6-24-10-12/h1-2,4,6-7,10H,3,5,8-9,11H2
• InChIKey: IMAMVNYJICEILJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-5-(thiophen-3-ylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-5-(thiophen-3-ylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(1,3-benzodioxol-5-yl)-5-(3-thienylmethyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.09247
• LogD (pH = 7.4): 2.764113
• Log P: 3.1716003
• 摩尔折射率: 91.5897 cm^3
• 极化性: 36.04824 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -2.42
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3