1-(2,3-dimethoxyphenyl)-2-(2,5-dimethylfuran-3-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 494962
• 分子式: C26H26N2O4
• 平均质量: 430.49564
• 单一同位素质量: 430.18925732
• SMILES: N1(C(c2c(c3c([nH]2)cccc3)CC1)c1c(c(OC)ccc1)OC)C(=O)c1c(oc(c1)C)C
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C26H26N2O4/c1-15-14-20(16(2)32-15)26(29)28-13-12-18-17-8-5-6-10-21(17)27-23(18)24(28)19-9-7-11-22(30-3)25(19)31-4/h5-11,14,24,27H,12-13H2,1-4H3
• InChIKey: UNXMTJPLPZJUQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethoxyphenyl)-2-(2,5-dimethylfuran-3-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-(2,3-dimethoxyphenyl)-2-(2,5-dimethylfuran-3-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(2,3-dimethoxyphenyl)-2-(2,5-dimethyl-3-furoyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0626287
• LogD (pH = 7.4): 4.0626287
• Log P: 4.0626287
• 摩尔折射率: 123.838 cm^3
• 极化性: 47.77208 Å^3
• 极化表面积: 67.7 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: 4.46
• LOG S: -6.42
• 极化表面积: 67.7 Å^2
• 可自由旋转的化学键: 2