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

• ChemBase编号: 618508
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1ccc(C#CC(O)(C)C)cc1)N(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1)C#CC(O)(C)C)sc(n2)N(C)C
• InChI: InChI=1S/C20H23N3O2S/c1-20(2,25)10-9-13-5-7-14(8-6-13)15-11-17(24)21-12-16-18(15)26-19(22-16)23(3)4/h5-8,15,25H,11-12H2,1-4H3,(H,21,24)
• InChIKey: NRXAOQPTYPHOFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-[4-(3-hydroxy-3-methylbut-1-yn-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-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-(dimethylamino)-8-[4-(3-hydroxy-3-methylbut-1-yn-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: 13.339067
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7127843
• LogD (pH = 7.4): 2.7129874
• Log P: 2.7129905
• 摩尔折射率: 101.8377 cm^3
• 极化性: 39.08183 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.73
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4