2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase编号: 668108
• 分子式: C25H26N4O2S
• 平均质量: 446.56454
• 单一同位素质量: 446.17764709
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)CC)C(=O)CSc1oc(nn1)CC
• Canonical SMILES: CCc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CSc1nnc(o1)CC
• InChI: InChI=1S/C25H26N4O2S/c1-3-16-9-11-17(12-10-16)24-23-19(18-7-5-6-8-20(18)26-23)13-14-29(24)22(30)15-32-25-28-27-21(4-2)31-25/h5-12,24,26H,3-4,13-15H2,1-2H3
• InChIKey: QJFUFTBNHWUBTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[1-(4-ethylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• 别名: 2-{[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-1-(4-ethylphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.423167
• LogD (pH = 7.4): 4.423167
• Log P: 4.423167
• 摩尔折射率: 128.9424 cm^3
• 极化性: 49.804466 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -6.92
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4