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

• ChemBase编号: 616626
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)C)Cc1nc(c2c(cc(cc2)OC)OC)oc1C
• Canonical SMILES: COc1ccc(c(c1)OC)c1oc(c(n1)CN1CCc2c(C1C(C)C)[nH]c1c2cccc1)C
• InChI: InChI=1S/C27H31N3O3/c1-16(2)26-25-20(19-8-6-7-9-22(19)28-25)12-13-30(26)15-23-17(3)33-27(29-23)21-11-10-18(31-4)14-24(21)32-5/h6-11,14,16,26,28H,12-13,15H2,1-5H3
• InChIKey: QEPVZRWWHNYRAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.36917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8318086
• LogD (pH = 7.4): 4.874511
• Log P: 4.93419
• 摩尔折射率: 140.2662 cm^3
• 极化性: 51.817642 Å^3
• 极化表面积: 63.52 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: 5
• 质子供体: 1
• Log P: 4.98
• LOG S: -5.29
• 极化表面积: 63.52 Å^2
• 可自由旋转的化学键: 3