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

• ChemBase编号: 569776
• 分子式: C13H11ClFN3OS
• 平均质量: 311.7623432
• 单一同位素质量: 311.02953889
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1c(cc(cc1)F)Cl
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1Cl)F)sc(n2)N
• InChI: InChI=1S/C13H11ClFN3OS/c14-9-3-6(15)1-2-7(9)8-4-11(19)17-5-10-12(8)20-13(16)18-10/h1-3,8H,4-5H2,(H2,16,18)(H,17,19)
• InChIKey: SBHNPTHOQXHZCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.240253
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1033516
• LogD (pH = 7.4): 2.1189108
• Log P: 2.1191213
• 摩尔折射率: 75.6259 cm^3
• 极化性: 28.365364 Å^3
• 极化表面积: 68.01 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: 2
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.59
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 1