3-[(3,4-dimethoxyphenyl)methyl]-5-{[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 783887
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)C)Cc1nc(no1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN1CCc2c(C1C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C26H30N4O3/c1-16(2)26-25-19(18-7-5-6-8-20(18)27-25)11-12-30(26)15-24-28-23(29-33-24)14-17-9-10-21(31-3)22(13-17)32-4/h5-10,13,16,26-27H,11-12,14-15H2,1-4H3
• InChIKey: BHLZXLNWXQGEAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.36912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4383864
• LogD (pH = 7.4): 4.8463907
• Log P: 4.855111
• 摩尔折射率: 129.1171 cm^3
• 极化性: 50.22951 Å^3
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.54
• LOG S: -4.8
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 4