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

• ChemBase编号: 544658
• 分子式: C13H11N5OS2
• 平均质量: 317.38934
• 单一同位素质量: 317.040502
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1c2nsnc2ccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc3c1nsn3)sc(n2)N
• InChI: InChI=1S/C13H11N5OS2/c14-13-16-9-5-15-10(19)4-7(12(9)20-13)6-2-1-3-8-11(6)18-21-17-8/h1-3,7H,4-5H2,(H2,14,16)(H,15,19)
• InChIKey: NSRFBHOAXZBGRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.07
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 2
• Log P: 0.29

JChem

• 摩尔折射率: 81.0871 cm^3
• 极化性: 31.186243 Å^3
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 13.0698595
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.500245
• LogD (pH = 7.4): 1.5158004
• Log P: 1.5160037