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

• ChemBase编号: 637841
• 分子式: C14H14FN3O2S
• 平均质量: 307.3432632
• 单一同位素质量: 307.07907592
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C1CC(=O)NCc2c1sc(n2)N)F
• InChI: InChI=1S/C14H14FN3O2S/c1-20-11-3-2-7(15)4-8(11)9-5-12(19)17-6-10-13(9)21-14(16)18-10/h2-4,9H,5-6H2,1H3,(H2,16,18)(H,17,19)
• InChIKey: RDQLBHSPSCRQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-(5-fluoro-2-methoxyphenyl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-(5-fluoro-2-methoxyphenyl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-(5-fluoro-2-methoxyphenyl)-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

理论计算性质

JChem

• Acid pKa: 12.865641
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3416524
• LogD (pH = 7.4): 1.3572013
• Log P: 1.3574054
• 摩尔折射率: 77.2843 cm^3
• 极化性: 28.968332 Å^3
• 极化表面积: 77.24 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: 3
• 质子供体: 2
• Log P: 0.25
• LOG S: -2.97
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 2