N-{2-[1-(4-methoxy-2,3-dimethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}acetamide

• ChemBase编号: 376924
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c12C(N(C(=O)CNC(=O)C)CCc1c1c([nH]2)cccc1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CNC(=O)C
• InChI: InChI=1S/C24H27N3O3/c1-14-15(2)21(30-4)10-9-17(14)24-23-19(18-7-5-6-8-20(18)26-23)11-12-27(24)22(29)13-25-16(3)28/h5-10,24,26H,11-13H2,1-4H3,(H,25,28)
• InChIKey: XCPOFMFVIAKCHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(4-methoxy-2,3-dimethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}acetamide
• IUPAC传统名: N-{2-[1-(4-methoxy-2,3-dimethylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}acetamide
• 别名: N-{2-[1-(4-methoxy-2,3-dimethylphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-2-oxoethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.119663
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.748317
• LogD (pH = 7.4): 2.7483163
• Log P: 2.748317
• 摩尔折射率: 116.7774 cm^3
• 极化性: 45.74482 Å^3
• 极化表面积: 74.43 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: 2
• Log P: 2.72
• LOG S: -4.81
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 3