5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyridine

• ChemBase编号: 409548
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c12c(c3c([nH]1)cccc3)CCN(c1ncc(c3nc(no3)CCOC)cc1)C2
• Canonical SMILES: COCCc1noc(n1)c1ccc(nc1)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H21N5O2/c1-27-11-9-19-24-21(28-25-19)14-6-7-20(22-12-14)26-10-8-16-15-4-2-3-5-17(15)23-18(16)13-26/h2-7,12,23H,8-11,13H2,1H3
• InChIKey: OINZYNXDLWYGSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyridine
• IUPAC传统名: 5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyridine
• 别名: 2-{5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.433653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5918107
• LogD (pH = 7.4): 3.6647387
• Log P: 3.6657565
• 摩尔折射率: 119.0243 cm^3
• 极化性: 41.604576 Å^3
• 极化表面积: 80.07 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: 1
• Log P: 3.22
• LOG S: -4.68
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 5