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

• ChemBase编号: 780582
• 分子式: C16H15N5OS
• 平均质量: 325.3882
• 单一同位素质量: 325.09973113
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1ccc(n2cncc2)cc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1)n1cncc1)sc(n2)N
• InChI: InChI=1S/C16H15N5OS/c17-16-20-13-8-19-14(22)7-12(15(13)23-16)10-1-3-11(4-2-10)21-6-5-18-9-21/h1-6,9,12H,7-8H2,(H2,17,20)(H,19,22)
• InChIKey: XGPPDZNKHMUUPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-[4-(1H-imidazol-1-yl)phenyl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-[4-(imidazol-1-yl)phenyl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-[4-(1H-imidazol-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: 13.707156
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6444157
• LogD (pH = 7.4): 1.1027874
• Log P: 1.1355392
• 摩尔折射率: 98.5531 cm^3
• 极化性: 33.76449 Å^3
• 极化表面积: 85.83 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: 0.19
• LOG S: -3.04
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 2