N-(2,4-dimethylphenyl)-3-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropanamide

• ChemBase编号: 423987
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12c([nH]c3c1cc(cc3)C)CCN(C(=O)CC(=O)Nc1c(cc(cc1)C)C)C2
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CC(=O)N1CCc2c(C1)c1cc(C)ccc1[nH]2
• InChI: InChI=1S/C23H25N3O2/c1-14-4-6-19(16(3)10-14)25-22(27)12-23(28)26-9-8-21-18(13-26)17-11-15(2)5-7-20(17)24-21/h4-7,10-11,24H,8-9,12-13H2,1-3H3,(H,25,27)
• InChIKey: XPUFMDSXGQZRNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-3-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropanamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-3-{8-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropanamide
• 别名: N-(2,4-dimethylphenyl)-3-(8-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-3-oxopropanamide

理论计算性质

Provided by Chembridge

• Log P: 3.05
• LOG S: -4.54
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 2

JChem

• 摩尔折射率: 113.0009 cm^3
• 极化性: 43.15427 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.16447
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8382816
• LogD (pH = 7.4): 3.838281
• Log P: 3.8382816