2-(furan-3-carbonyl)-1-(4-methoxy-2,3-dimethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 369140
• 分子式: C25H24N2O3
• 平均质量: 400.46966
• 单一同位素质量: 400.17869264
• SMILES: c12C(N(C(=O)c3cocc3)CCc1c1c([nH]2)cccc1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cocc1
• InChI: InChI=1S/C25H24N2O3/c1-15-16(2)22(29-3)9-8-18(15)24-23-20(19-6-4-5-7-21(19)26-23)10-12-27(24)25(28)17-11-13-30-14-17/h4-9,11,13-14,24,26H,10,12H2,1-3H3
• InChIKey: MMMGSZLHAKZJCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179812
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.84802
• LogD (pH = 7.4): 4.84802
• Log P: 4.84802
• 摩尔折射率: 117.1578 cm^3
• 极化性: 45.260685 Å^3
• 极化表面积: 58.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.62
• LOG S: -5.72
• 极化表面积: 58.47 Å^2
• 可自由旋转的化学键: 2