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

• ChemBase编号: 586960
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)C(CC)C)C2
• Canonical SMILES: CCC(C(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C21H22N2O3S/c1-3-13(2)21(25)23-8-9-26-19-15(12-23)10-14(11-17(19)24)20-22-16-6-4-5-7-18(16)27-20/h4-7,10-11,13,24H,3,8-9,12H2,1-2H3
• InChIKey: JQDQFKQEPYXYSM-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-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-methylbutan-1-one
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(2-methylbutanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.310693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3616505
• LogD (pH = 7.4): 4.3565974
• Log P: 4.361862
• 摩尔折射率: 115.3217 cm^3
• 极化性: 42.385124 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.71
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3