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

• ChemBase编号: 462252
• 分子式: C14H13ClFN3O2S
• 平均质量: 341.7883232
• 单一同位素质量: 341.04010357
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cc(c(c(c1)Cl)OC)F
• Canonical SMILES: COc1c(F)cc(cc1Cl)C1CC(=O)NCc2c1sc(n2)N
• InChI: InChI=1S/C14H13ClFN3O2S/c1-21-12-8(15)2-6(3-9(12)16)7-4-11(20)18-5-10-13(7)22-14(17)19-10/h2-3,7H,4-5H2,1H3,(H2,17,19)(H,18,20)
• InChIKey: CXSORNCURQTHSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-(3-chloro-5-fluoro-4-methoxyphenyl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-(3-chloro-5-fluoro-4-methoxyphenyl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-(3-chloro-5-fluoro-4-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: 12.221028
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9456637
• LogD (pH = 7.4): 1.9612393
• Log P: 1.9614501
• 摩尔折射率: 82.0891 cm^3
• 极化性: 30.940445 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: 0.98
• LOG S: -2.53
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 2