2-methyl-3-{[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole

• ChemBase编号: 492617
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(c([nH]c2c1cccc2)C)Cc1nc(no1)CC1OCCC1
• Canonical SMILES: Cc1[nH]c2c(c1Cc1onc(n1)CC1CCCO1)cccc2
• InChI: InChI=1S/C17H19N3O2/c1-11-14(13-6-2-3-7-15(13)18-11)10-17-19-16(20-22-17)9-12-5-4-8-21-12/h2-3,6-7,12,18H,4-5,8-10H2,1H3
• InChIKey: ZGHVPMUVUMCFSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole
• IUPAC传统名: 2-methyl-3-{[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole
• 别名: 2-methyl-3-{[3-(tetrahydro-2-furanylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.094215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.992475
• LogD (pH = 7.4): 2.9924753
• Log P: 2.9924753
• 摩尔折射率: 85.0613 cm^3
• 极化性: 32.842155 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.28
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 4