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

• ChemBase编号: 759634
• 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)ccc(c2)C)O
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc3ccc(cc3nc1O)C)sc(n2)N
• InChI: InChI=1S/C17H16N4O2S/c1-8-2-3-9-5-11(16(23)20-12(9)4-8)10-6-14(22)19-7-13-15(10)24-17(18)21-13/h2-5,10H,6-7H2,1H3,(H2,18,21)(H,19,22)(H,20,23)
• InChIKey: IBCWVAZAKYUDGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-(2-hydroxy-7-methylquinolin-3-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-(2-hydroxy-7-methylquinolin-3-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-(2-hydroxy-7-methylquinolin-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: 11.245085
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.318477
• LogD (pH = 7.4): 2.334078
• Log P: 2.334343
• 摩尔折射率: 91.8616 cm^3
• 极化性: 35.65537 Å^3
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.47
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 1