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

• ChemBase编号: 472430
• 分子式: C24H23N3O3S
• 平均质量: 433.52272
• 单一同位素质量: 433.14601261
• SMILES: c12C(N(C(=O)Cc3ncsc3)CCc1c1c([nH]2)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cc1cscn1
• InChI: InChI=1S/C24H23N3O3S/c1-29-20-9-5-7-18(24(20)30-2)23-22-17(16-6-3-4-8-19(16)26-22)10-11-27(23)21(28)12-15-13-31-14-25-15/h3-9,13-14,23,26H,10-12H2,1-2H3
• InChIKey: KRMLMEMJEXZEQT-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]-2-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[1-(2,3-dimethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1,3-thiazol-4-yl)ethanone
• 别名: 1-(2,3-dimethoxyphenyl)-2-(1,3-thiazol-4-ylacetyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.178113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5478697
• LogD (pH = 7.4): 3.5480666
• Log P: 3.5480692
• 摩尔折射率: 119.913 cm^3
• 极化性: 47.201336 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.61
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3