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

• ChemBase编号: 827185
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c12c(noc1CCN(C2)CC1CC=CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1=CCC(CC1)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N2O3/c1-2-4-14(5-3-1)11-22-9-8-17-16(12-22)20(21-25-17)15-6-7-18-19(10-15)24-13-23-18/h1-2,6-7,10,14H,3-5,8-9,11-13H2
• InChIKey: HWAYNOZDDDKJOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1827589
• LogD (pH = 7.4): 1.7402062
• Log P: 3.4190469
• 摩尔折射率: 96.7329 cm^3
• 极化性: 37.88672 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -2.92
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3