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

• ChemBase编号: 602832
• 分子式: C17H17N5OS2
• 平均质量: 371.47978
• 单一同位素质量: 371.08745219
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1c2nsnc2ccc1)N1CCCC1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc3c1nsn3)sc(n2)N1CCCC1
• InChI: InChI=1S/C17H17N5OS2/c23-14-8-11(10-4-3-5-12-15(10)21-25-20-12)16-13(9-18-14)19-17(24-16)22-6-1-2-7-22/h3-5,11H,1-2,6-9H2,(H,18,23)
• InChIKey: XNGWOSPORCUJGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,1,3-benzothiadiazol-4-yl)-2-(pyrrolidin-1-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 8-(2,1,3-benzothiadiazol-4-yl)-2-(pyrrolidin-1-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 8-(2,1,3-benzothiadiazol-4-yl)-2-pyrrolidin-1-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: 13.310822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8585827
• LogD (pH = 7.4): 2.8587682
• Log P: 2.858771
• 摩尔折射率: 98.3563 cm^3
• 极化性: 37.80202 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.56
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 2