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

• ChemBase编号: 374302
• 分子式: C18H18ClN3OS
• 平均质量: 359.87302
• 单一同位素质量: 359.08591089
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)Cc1sc(nc1C)C)C2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C18H18ClN3OS/c1-10-17(24-11(2)20-10)8-18(23)22-6-5-16-14(9-22)13-7-12(19)3-4-15(13)21-16/h3-4,7,21H,5-6,8-9H2,1-2H3
• InChIKey: RVGDRSCAQCXFFY-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-(dimethyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(dimethyl-1,3-thiazol-5-yl)ethanone
• 别名: 8-chloro-2-[(2,4-dimethyl-1,3-thiazol-5-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): 2.4536586
• LogD (pH = 7.4): 2.455515
• Log P: 2.4555387
• 摩尔折射率: 96.8073 cm^3
• 极化性: 37.96235 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: 3.4
• LOG S: -4.72
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2