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

• ChemBase编号: 787118
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cnc(Oc2ccccc2)cc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(nc1)Oc1ccccc1)sc(n2)N
• InChI: InChI=1S/C18H16N4O2S/c19-18-22-14-10-20-15(23)8-13(17(14)25-18)11-6-7-16(21-9-11)24-12-4-2-1-3-5-12/h1-7,9,13H,8,10H2,(H2,19,22)(H,20,23)
• InChIKey: OXSRSFSDUMGOOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-(6-phenoxypyridin-3-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-(6-phenoxypyridin-3-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-(6-phenoxypyridin-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: 13.072459
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.233617
• LogD (pH = 7.4): 2.2492428
• Log P: 2.249447
• 摩尔折射率: 95.0021 cm^3
• 极化性: 36.12302 Å^3
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.67
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 3