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

• ChemBase编号: 457499
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)C1CC(=O)NCc2c1sc(n2)N
• InChI: InChI=1S/C13H15N3O2S/c1-2-7-3-4-10(18-7)8-5-11(17)15-6-9-12(8)19-13(14)16-9/h3-4,8H,2,5-6H2,1H3,(H2,14,16)(H,15,17)
• InChIKey: GTBSFDWGOYMWHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.345042
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0616581
• LogD (pH = 7.4): 1.0765572
• Log P: 1.0767514
• 摩尔折射率: 72.7245 cm^3
• 极化性: 27.212973 Å^3
• 极化表面积: 81.15 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: 0.65
• LOG S: -1.78
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 2