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

• ChemBase编号: 373306
• 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(C)(C)C)C2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)C(C)(C)C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H22N2O3S/c1-21(2,3)20(25)23-8-9-26-18-14(12-23)10-13(11-16(18)24)19-22-15-6-4-5-7-17(15)27-19/h4-7,10-11,24H,8-9,12H2,1-3H3
• InChIKey: QRBWGDYXLCXBLU-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]-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,2-dimethylpropan-1-one
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(2,2-dimethylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.310692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.473096
• LogD (pH = 7.4): 4.468043
• Log P: 4.473308
• 摩尔折射率: 115.2217 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.56
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2