13-(2-hydroxy-7-methylquinolin-3-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

• ChemBase编号: 689795
• 分子式: C19H16N4O2S
• 平均质量: 364.42094
• 单一同位素质量: 364.09939677
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1c(nc2c(c1)ccc(c2)C)O
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc3ccc(cc3nc1O)C)n1c(n2)scc1
• InChI: InChI=1S/C19H16N4O2S/c1-10-2-3-11-7-13(18(25)21-14(11)6-10)12-8-16(24)20-9-15-17(12)23-4-5-26-19(23)22-15/h2-7,12H,8-9H2,1H3,(H,20,24)(H,21,25)
• InChIKey: MMZWWUMLCCHYFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(2-hydroxy-7-methylquinolin-3-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• IUPAC传统名: 13-(2-hydroxy-7-methylquinolin-3-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-(2-hydroxy-7-methylquinolin-3-yl)-5,6,8,9-tetrahydro-7H-[1,3]thiazolo[3',2':1,2]imidazo[4,5-c]azepin-7-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -4.39
• 极化表面积: 79.52 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.240784
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3444932
• LogD (pH = 7.4): 2.3497095
• Log P: 2.349839
• 摩尔折射率: 110.0273 cm^3
• 极化性: 38.384773 Å^3
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 1