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

• ChemBase编号: 726918
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(c2n(c3c(c2)ccc(c3)C)C)nc(no1)C1COCC1
• Canonical SMILES: Cc1ccc2c(c1)n(C)c(c2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H17N3O2/c1-10-3-4-11-8-14(19(2)13(11)7-10)16-17-15(18-21-16)12-5-6-20-9-12/h3-4,7-8,12H,5-6,9H2,1-2H3
• InChIKey: ZVWQFLBPGRSQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole
• IUPAC传统名: 1,6-dimethyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]indole
• 别名: 1,6-dimethyl-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): 3.1171517
• LogD (pH = 7.4): 3.1171517
• Log P: 3.1171517
• 摩尔折射率: 91.2977 cm^3
• 极化性: 31.696466 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: 2.15
• LOG S: -3.1
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 2