4-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,3-thiazole

• ChemBase编号: 340226
• 分子式: C21H16FN3OS
• 平均质量: 377.4346432
• 单一同位素质量: 377.09981137
• SMILES: c12C(N(C(=O)c3ncsc3)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cscn1
• InChI: InChI=1S/C21H16FN3OS/c22-16-7-3-1-6-15(16)20-19-14(13-5-2-4-8-17(13)24-19)9-10-25(20)21(26)18-11-27-12-23-18/h1-8,11-12,20,24H,9-10H2
• InChIKey: GACGVACNHJJZIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,3-thiazole
• IUPAC传统名: 4-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,3-thiazole
• 别名: 1-(2-fluorophenyl)-2-(1,3-thiazol-4-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177659
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0259476
• LogD (pH = 7.4): 4.025948
• Log P: 4.025948
• 摩尔折射率: 103.1516 cm^3
• 极化性: 39.7742 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.56
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2