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

• ChemBase编号: 596114
• 分子式: C23H23N3OS
• 平均质量: 389.51322
• 单一同位素质量: 389.15618337
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(OC)cccc1)Cc1sc(nc1)C
• Canonical SMILES: COc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1cnc(s1)C
• InChI: InChI=1S/C23H23N3OS/c1-15-24-13-16(28-15)14-26-12-11-18-17-7-3-5-9-20(17)25-22(18)23(26)19-8-4-6-10-21(19)27-2/h3-10,13,23,25H,11-12,14H2,1-2H3
• InChIKey: HMEWYFTUPMDASV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(2-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-(2-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-methyl-1,3-thiazole
• 别名: 1-(2-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: 16.269516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.753696
• LogD (pH = 7.4): 4.227535
• Log P: 4.238633
• 摩尔折射率: 113.6661 cm^3
• 极化性: 44.87351 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: 4.34
• LOG S: -5.19
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3