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

• ChemBase编号: 638339
• 分子式: C16H17ClN2O
• 平均质量: 288.77198
• 单一同位素质量: 288.10294085
• SMILES: c12c(noc1CCN(C2)CC1CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)CC1CC1
• InChI: InChI=1S/C16H17ClN2O/c17-13-5-3-12(4-6-13)16-14-10-19(9-11-1-2-11)8-7-15(14)20-18-16/h3-6,11H,1-2,7-10H2
• InChIKey: GGBPHVIHFXKRCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.47641882
• LogD (pH = 7.4): 2.208297
• Log P: 3.428074
• 摩尔折射率: 80.8512 cm^3
• 极化性: 32.00446 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.86
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3