2-methyl-5-[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 375148
• 分子式: C28H23N3O3
• 平均质量: 449.50052
• 单一同位素质量: 449.17394161
• SMILES: c12C(N(C(=O)c3cc4C(=O)N(C(=O)c4cc3)C)CCc1c1c([nH]2)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1C)[nH]c1c2cccc1)c1ccc2c(c1)C(=O)N(C2=O)C
• InChI: InChI=1S/C28H23N3O3/c1-16-7-3-4-8-18(16)25-24-20(19-9-5-6-10-23(19)29-24)13-14-31(25)26(32)17-11-12-21-22(15-17)28(34)30(2)27(21)33/h3-12,15,25,29H,13-14H2,1-2H3
• InChIKey: UDENKPPQBZKNAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-methyl-5-[1-(2-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]isoindole-1,3-dione
• 别名: 2-methyl-5-{[1-(2-methylphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 15.179816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.295878
• LogD (pH = 7.4): 4.295878
• Log P: 4.295878
• 摩尔折射率: 131.2935 cm^3
• 极化性: 49.74231 Å^3
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.72
• LOG S: -6.9
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2