4-[5-(oxan-4-ylmethyl)-1,2,4-oxadiazol-3-yl]-1H-indole

• ChemBase编号: 650984
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(nc(on1)CC1CCOCC1)c1c2c([nH]cc2)ccc1
• Canonical SMILES: O1CCC(CC1)Cc1onc(n1)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C16H17N3O2/c1-2-13(12-4-7-17-14(12)3-1)16-18-15(21-19-16)10-11-5-8-20-9-6-11/h1-4,7,11,17H,5-6,8-10H2
• InChIKey: JXMYHQRGPQBJIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(oxan-4-ylmethyl)-1,2,4-oxadiazol-3-yl]-1H-indole
• IUPAC传统名: 4-[5-(oxan-4-ylmethyl)-1,2,4-oxadiazol-3-yl]-1H-indole
• 别名: 4-[5-(tetrahydro-2H-pyran-4-ylmethyl)-1,2,4-oxadiazol-3-yl]-1H-indole

理论计算性质

JChem

• Acid pKa: 15.955779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9719384
• LogD (pH = 7.4): 2.9719386
• Log P: 2.9719386
• 摩尔折射率: 90.9382 cm^3
• 极化性: 31.85887 Å^3
• 极化表面积: 63.94 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: 1
• Log P: 2.1
• LOG S: -3.05
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 3