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

• ChemBase编号: 774488
• 分子式: C16H14N4OS
• 平均质量: 310.37356
• 单一同位素质量: 310.08883209
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1c2ncccc2ccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc3c1nccc3)sc(n2)N
• InChI: InChI=1S/C16H14N4OS/c17-16-20-12-8-19-13(21)7-11(15(12)22-16)10-5-1-3-9-4-2-6-18-14(9)10/h1-6,11H,7-8H2,(H2,17,20)(H,19,21)
• InChIKey: FOSVGHONXQHFPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-(quinolin-8-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-(quinolin-8-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-quinolin-8-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: 13.76644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4944592
• LogD (pH = 7.4): 1.5295712
• Log P: 1.5300294
• 摩尔折射率: 84.526 cm^3
• 极化性: 33.27877 Å^3
• 极化表面积: 80.9 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: 0.34
• LOG S: -3.06
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 1