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

• ChemBase编号: 687063
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1ccc(n2ncnc2)cc1)N(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1)n1cncn1)sc(n2)N(C)C
• InChI: InChI=1S/C17H18N6OS/c1-22(2)17-21-14-8-19-15(24)7-13(16(14)25-17)11-3-5-12(6-4-11)23-10-18-9-20-23/h3-6,9-10,13H,7-8H2,1-2H3,(H,19,24)
• InChIKey: MEWDVHJXRURAHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.586161
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7083393
• LogD (pH = 7.4): 1.7086394
• Log P: 1.7086434
• 摩尔折射率: 97.8687 cm^3
• 极化性: 36.565914 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.65
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3