1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 683475
• 分子式: C17H16ClN3OS
• 平均质量: 345.84644
• 单一同位素质量: 345.07026083
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)Cc1nc(sc1)C)C2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H16ClN3OS/c1-10-19-12(9-23-10)7-17(22)21-5-4-16-14(8-21)13-6-11(18)2-3-15(13)20-16/h2-3,6,9,20H,4-5,7-8H2,1H3
• InChIKey: CRPWHIODCRWENW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 8-chloro-2-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.399392
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5762222
• LogD (pH = 7.4): 2.5775623
• Log P: 2.5775795
• 摩尔折射率: 92.0597 cm^3
• 极化性: 36.20502 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: 2.94
• LOG S: -4.22
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2