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

• ChemBase编号: 616368
• 分子式: C16H17N3O2S2
• 平均质量: 347.45508
• 单一同位素质量: 347.0762188
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC(C#Cc1ccc(s1)C1CC(=O)NCc2c1sc(n2)N)(O)C
• InChI: InChI=1S/C16H17N3O2S2/c1-16(2,21)6-5-9-3-4-12(22-9)10-7-13(20)18-8-11-14(10)23-15(17)19-11/h3-4,10,21H,7-8H2,1-2H3,(H2,17,19)(H,18,20)
• InChIKey: OKCSCWVGDRHMLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.987132
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8058358
• LogD (pH = 7.4): 1.8211412
• Log P: 1.8213414
• 摩尔折射率: 88.8387 cm^3
• 极化性: 34.12957 Å^3
• 极化表面积: 88.24 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: 3
• 质子供体: 3
• Log P: -0.38
• LOG S: -2.72
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3