4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-(methylsulfanyl)-1,3-thiazole

• ChemBase编号: 736180
• 分子式: C17H17N3O2S2
• 平均质量: 359.46578
• 单一同位素质量: 359.0762188
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)c1nc(sc1)SC)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1csc(n1)SC
• InChI: InChI=1S/C17H17N3O2S2/c1-22-10-3-4-13-11(7-10)12-8-20(6-5-14(12)18-13)16(21)15-9-24-17(19-15)23-2/h3-4,7,9,18H,5-6,8H2,1-2H3
• InChIKey: HFYYQGZNGYLQLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-(methylsulfanyl)-1,3-thiazole
• IUPAC传统名: 4-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-(methylsulfanyl)-1,3-thiazole
• 别名: 8-methoxy-2-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.842726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0251005
• LogD (pH = 7.4): 3.0251005
• Log P: 3.0251005
• 摩尔折射率: 97.4582 cm^3
• 极化性: 37.97135 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.29
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3