6-chloro-1-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole

• ChemBase编号: 624676
• 分子式: C15H14ClN3O2
• 平均质量: 303.74356
• 单一同位素质量: 303.07745438
• SMILES: c1(c2n(c3c(c2)ccc(c3)Cl)C)nc(no1)C1COCC1
• Canonical SMILES: Clc1ccc2c(c1)n(C)c(c2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C15H14ClN3O2/c1-19-12-7-11(16)3-2-9(12)6-13(19)15-17-14(18-21-15)10-4-5-20-8-10/h2-3,6-7,10H,4-5,8H2,1H3
• InChIKey: TVKNISZYKZDZFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-1-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole
• IUPAC传统名: 6-chloro-1-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]indole
• 别名: 6-chloro-1-methyl-2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1815329
• LogD (pH = 7.4): 3.181533
• Log P: 3.181533
• 摩尔折射率: 91.0613 cm^3
• 极化性: 31.801416 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.36
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 2