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

• ChemBase编号: 670820
• 分子式: C23H20FN3O2S
• 平均质量: 421.4872032
• 单一同位素质量: 421.12602612
• SMILES: c12C(N(C(=O)Cc3ncsc3)CCc1c1c([nH]2)cccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cc1cscn1
• InChI: InChI=1S/C23H20FN3O2S/c1-29-15-6-7-18(19(24)11-15)23-22-17(16-4-2-3-5-20(16)26-22)8-9-27(23)21(28)10-14-12-30-13-25-14/h2-7,11-13,23,26H,8-10H2,1H3
• InChIKey: SORHOVJXKUMNHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-fluoro-4-methoxyphenyl)-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-fluoro-4-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1,3-thiazol-4-yl)ethanone
• 别名: 1-(2-fluoro-4-methoxyphenyl)-2-(1,3-thiazol-4-ylacetyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.17795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.848243
• LogD (pH = 7.4): 3.8484397
• Log P: 3.8484423
• 摩尔折射率: 113.6662 cm^3
• 极化性: 44.33802 Å^3
• 极化表面积: 58.22 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: 4.47
• LOG S: -5.81
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3