1-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-2-(2,4-dichlorophenoxy)ethan-1-one

• ChemBase编号: 653973
• 分子式: C14H13Cl2N3O2S
• 平均质量: 358.24292
• 单一同位素质量: 357.01055303
• SMILES: c12c(nc(s1)N)CCN(C(=O)COc1c(cc(cc1)Cl)Cl)C2
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C14H13Cl2N3O2S/c15-8-1-2-11(9(16)5-8)21-7-13(20)19-4-3-10-12(6-19)22-14(17)18-10/h1-2,5H,3-4,6-7H2,(H2,17,18)
• InChIKey: WMHTZGMORQGPBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-2-(2,4-dichlorophenoxy)ethan-1-one
• IUPAC传统名: 1-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-2-(2,4-dichlorophenoxy)ethanone
• 别名: 5-[(2,4-dichlorophenoxy)acetyl]-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.236452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5571232
• LogD (pH = 7.4): 2.5824647
• Log P: 2.582798
• 摩尔折射率: 86.3416 cm^3
• 极化性: 33.102715 Å^3
• 极化表面积: 68.45 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: 2.4
• LOG S: -3.86
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 3