3-(4-chlorophenyl)-5-(oxolan-2-ylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 517130
• 分子式: C17H19ClN2O2
• 平均质量: 318.79796
• 单一同位素质量: 318.11350554
• SMILES: c12c(noc1CCN(C2)CC1OCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)CC1CCCO1
• InChI: InChI=1S/C17H19ClN2O2/c18-13-5-3-12(4-6-13)17-15-11-20(8-7-16(15)22-19-17)10-14-2-1-9-21-14/h3-6,14H,1-2,7-11H2
• InChIKey: BAKSGHMQCJALGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-5-(oxolan-2-ylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(4-chlorophenyl)-5-(oxolan-2-ylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(4-chlorophenyl)-5-(tetrahydrofuran-2-ylmethyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.64119047
• LogD (pH = 7.4): 2.3999164
• Log P: 3.0660856
• 摩尔折射率: 87.1639 cm^3
• 极化性: 34.53606 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.36
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3