1-[1-(2-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 568240
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: c12C(N(C(=O)Cc3cn(cc3)C)CCc1c1c([nH]2)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C25H25N3O2/c1-27-13-11-17(16-27)15-23(29)28-14-12-19-18-7-3-5-9-21(18)26-24(19)25(28)20-8-4-6-10-22(20)30-2/h3-11,13,16,25-26H,12,14-15H2,1-2H3
• InChIKey: JSKCJFIUEJFOCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-[1-(2-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1-methylpyrrol-3-yl)ethanone
• 别名: 1-(2-methoxyphenyl)-2-[(1-methyl-1H-pyrrol-3-yl)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.17815
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9646575
• LogD (pH = 7.4): 3.9646575
• Log P: 3.9646575
• 摩尔折射率: 118.2689 cm^3
• 极化性: 46.41428 Å^3
• 极化表面积: 50.26 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: 3
• 质子供体: 1
• Log P: 4.92
• LOG S: -6.33
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 3