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

• ChemBase编号: 858029
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1ccc(Oc2cc(c(cc2)C)C)cc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1)Oc1ccc(c(c1)C)C)sc(n2)N
• InChI: InChI=1S/C21H21N3O2S/c1-12-3-6-16(9-13(12)2)26-15-7-4-14(5-8-15)17-10-19(25)23-11-18-20(17)27-21(22)24-18/h3-9,17H,10-11H2,1-2H3,(H2,22,24)(H,23,25)
• InChIKey: VTKQWYNKKUDUKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-[4-(3,4-dimethylphenoxy)phenyl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-[4-(3,4-dimethylphenoxy)phenyl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-[4-(3,4-dimethylphenoxy)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: 13.375293
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8837197
• LogD (pH = 7.4): 3.8993015
• Log P: 3.8995047
• 摩尔折射率: 106.9279 cm^3
• 极化性: 40.52577 Å^3
• 极化表面积: 77.24 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: 2
• Log P: 3.5
• LOG S: -4.95
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 3