5-{[1-(4-fluoro-3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-methyl-1,3-thiazole

• ChemBase编号: 720988
• 分子式: C23H22FN3OS
• 平均质量: 407.5036832
• 单一同位素质量: 407.14676156
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)F)OC)Cc1sc(nc1)C
• Canonical SMILES: COc1cc(ccc1F)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnc(s1)C
• InChI: InChI=1S/C23H22FN3OS/c1-14-25-12-16(29-14)13-27-10-9-18-17-5-3-4-6-20(17)26-22(18)23(27)15-7-8-19(24)21(11-15)28-2/h3-8,11-12,23,26H,9-10,13H2,1-2H3
• InChIKey: BRGMMJPNLDYMCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(4-fluoro-3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-methyl-1,3-thiazole
• IUPAC传统名: 5-{[1-(4-fluoro-3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-methyl-1,3-thiazole
• 别名: 1-(4-fluoro-3-methoxyphenyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.271517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1369295
• LogD (pH = 7.4): 4.3772225
• Log P: 4.3813353
• 摩尔折射率: 113.8825 cm^3
• 极化性: 44.49292 Å^3
• 极化表面积: 41.15 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: 4.42
• LOG S: -5.47
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3