1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-hydroxy-3-methylbutan-1-one

• ChemBase编号: 580966
• 分子式: C21H22N2O4S
• 平均质量: 398.47538
• 单一同位素质量: 398.13002819
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)C(C(C)C)O)C2
• Canonical SMILES: CC(C(C(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)O)C
• InChI: InChI=1S/C21H22N2O4S/c1-12(2)18(25)21(26)23-7-8-27-19-14(11-23)9-13(10-16(19)24)20-22-15-5-3-4-6-17(15)28-20/h3-6,9-10,12,18,24-25H,7-8,11H2,1-2H3
• InChIKey: TWSVCNSATALZQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-hydroxy-3-methylbutan-1-one
• IUPAC传统名: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-hydroxy-3-methylbutan-1-one
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(2-hydroxy-3-methylbutanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.310588
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3125713
• LogD (pH = 7.4): 3.3075166
• Log P: 3.312783
• 摩尔折射率: 116.711 cm^3
• 极化性: 43.00331 Å^3
• 极化表面积: 82.89 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: 5
• 质子供体: 2
• Log P: 3.44
• LOG S: -5.04
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3