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

• ChemBase编号: 723480
• 分子式: C13H14N4O2S
• 平均质量: 290.34086
• 单一同位素质量: 290.08374671
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C1CC(=O)NCc2c1sc(n2)N
• InChI: InChI=1S/C13H14N4O2S/c1-19-12-7(3-2-4-15-12)8-5-10(18)16-6-9-11(8)20-13(14)17-9/h2-4,8H,5-6H2,1H3,(H2,14,17)(H,16,18)
• InChIKey: AFPFDWLVOMCOMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-(2-methoxypyridin-3-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-(2-methoxypyridin-3-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-(2-methoxypyridin-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: 13.312193
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.57502574
• LogD (pH = 7.4): 0.59127676
• Log P: 0.5914886
• 摩尔折射率: 75.2245 cm^3
• 极化性: 28.366777 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: -0.63
• LOG S: -2.09
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 2