3-{2-amino-6-oxo-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 648764
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C1c2c(nc(s2)N)CNC(=O)C1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc3ccccc3n(c1=O)C)sc(n2)N
• InChI: InChI=1S/C17H16N4O2S/c1-21-13-5-3-2-4-9(13)6-11(16(21)23)10-7-14(22)19-8-12-15(10)24-17(18)20-12/h2-6,10H,7-8H2,1H3,(H2,18,20)(H,19,22)
• InChIKey: CWHSASCKKXRLAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-amino-6-oxo-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{2-amino-6-oxo-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl}-1-methylquinolin-2-one
• 别名: 2-amino-8-(1-methyl-2-oxo-1,2-dihydroquinolin-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: 13.668404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7267411
• LogD (pH = 7.4): 0.74226433
• Log P: 0.74246645
• 摩尔折射率: 92.2577 cm^3
• 极化性: 34.37358 Å^3
• 极化表面积: 88.32 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: 3
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.66
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 1