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

• ChemBase编号: 661942
• 分子式: C15H13N3O2S
• 平均质量: 299.34762
• 单一同位素质量: 299.07284767
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1oc2c(c1)cccc2
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc3c(o1)cccc3)sc(n2)N
• InChI: InChI=1S/C15H13N3O2S/c16-15-18-10-7-17-13(19)6-9(14(10)21-15)12-5-8-3-1-2-4-11(8)20-12/h1-5,9H,6-7H2,(H2,16,18)(H,17,19)
• InChIKey: SNUZLLSLXHOWSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-(1-benzofuran-2-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-(1-benzofuran-2-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-(1-benzofuran-2-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: 13.53143
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3584526
• LogD (pH = 7.4): 1.3733516
• Log P: 1.3735455
• 摩尔折射率: 79.3785 cm^3
• 极化性: 31.052797 Å^3
• 极化表面积: 81.15 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: 3
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.25
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 1