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

• ChemBase编号: 755582
• 分子式: C14H11F2N3O3S
• 平均质量: 339.3172464
• 单一同位素质量: 339.04891867
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cc2OC(Oc2cc1)(F)F
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc3c(c1)OC(O3)(F)F)sc(n2)N
• InChI: InChI=1S/C14H11F2N3O3S/c15-14(16)21-9-2-1-6(3-10(9)22-14)7-4-11(20)18-5-8-12(7)23-13(17)19-8/h1-3,7H,4-5H2,(H2,17,19)(H,18,20)
• InChIKey: QEGIJMWQHDCRJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-(2,2-difluoro-1,3-benzodioxol-5-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: 12.272315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3725662
• LogD (pH = 7.4): 2.3881428
• Log P: 2.3883526
• 摩尔折射率: 74.4415 cm^3
• 极化性: 28.885708 Å^3
• 极化表面积: 86.47 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: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.38
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 1