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

• ChemBase编号: 631070
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c12C(N(C(=O)C)CCc1c1c([nH]2)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)C
• InChI: InChI=1S/C21H22N2O3/c1-13(24)23-12-11-15-14-7-4-5-9-17(14)22-19(15)20(23)16-8-6-10-18(25-2)21(16)26-3/h4-10,20,22H,11-12H2,1-3H3
• InChIKey: NJGLVYCYWLJYQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.178122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6690862
• LogD (pH = 7.4): 2.6690862
• Log P: 2.6690862
• 摩尔折射率: 100.3547 cm^3
• 极化性: 39.847626 Å^3
• 极化表面积: 54.56 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: 2.71
• LOG S: -4.07
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 3