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

• ChemBase编号: 514688
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: c12c(noc1CCN(C2)Cc1oc(cc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc(o1)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N2O4/c1-12-2-4-14(24-12)9-21-7-6-16-15(10-21)19(20-25-16)13-3-5-17-18(8-13)23-11-22-17/h2-5,8H,6-7,9-11H2,1H3
• InChIKey: JKKJKHVYBJJITD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-5-[(5-methylfuran-2-yl)methyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-5-[(5-methylfuran-2-yl)methyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[(5-methyl-2-furyl)methyl]-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): 0.6918312
• LogD (pH = 7.4): 2.3153167
• Log P: 2.6509664
• 摩尔折射率: 92.0245 cm^3
• 极化性: 36.02917 Å^3
• 极化表面积: 60.87 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: 6
• 质子供体: 0
• Log P: 3.18
• LOG S: -2.36
• 极化表面积: 60.87 Å^2
• 可自由旋转的化学键: 3