6-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-1-methyl-1H-indole

• ChemBase编号: 380438
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nc(no1)CCOC)C1N(C(=O)c2cc3n(ccc3cc2)C)CCCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCCN1C(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C20H24N4O3/c1-23-11-8-14-6-7-15(13-17(14)23)20(25)24-10-4-3-5-16(24)19-21-18(22-27-19)9-12-26-2/h6-8,11,13,16H,3-5,9-10,12H2,1-2H3
• InChIKey: BVPNCNAWLYVACA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-1-methyl-1H-indole
• IUPAC传统名: 6-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-1-methylindole
• 别名: 6-({2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}carbonyl)-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7327302
• LogD (pH = 7.4): 2.7327302
• Log P: 2.7327302
• 摩尔折射率: 103.1332 cm^3
• 极化性: 39.447052 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.65
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5