2-amino-8-(2-methoxyquinolin-3-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 691584
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1c(nc2c(c1)cccc2)OC
• Canonical SMILES: COc1nc2ccccc2cc1C1CC(=O)NCc2c1sc(n2)N
• InChI: InChI=1S/C17H16N4O2S/c1-23-16-11(6-9-4-2-3-5-12(9)20-16)10-7-14(22)19-8-13-15(10)24-17(18)21-13/h2-6,10H,7-8H2,1H3,(H2,18,21)(H,19,22)
• InChIKey: BUXQSLJLHXJDLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-(2-methoxyquinolin-3-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-(2-methoxyquinolin-3-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-(2-methoxyquinolin-3-yl)-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

理论计算性质

JChem

• Acid pKa: 13.647601
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9508989
• LogD (pH = 7.4): 1.9666111
• Log P: 1.9668157
• 摩尔折射率: 91.3027 cm^3
• 极化性: 35.804367 Å^3
• 极化表面积: 90.13 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: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.33
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 2