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

• ChemBase编号: 638582
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)C(=O)CCc1nc(no1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H20N4O2/c27-21(11-10-20-24-22(25-28-20)15-6-2-1-3-7-15)26-13-12-17-16-8-4-5-9-18(16)23-19(17)14-26/h1-9,23H,10-14H2
• InChIKey: MPQMLPXXXJTYQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.368794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5840309
• LogD (pH = 7.4): 3.5840309
• Log P: 3.5840309
• 摩尔折射率: 117.921 cm^3
• 极化性: 42.045433 Å^3
• 极化表面积: 75.02 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: 3.91
• LOG S: -5.25
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4