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

• ChemBase编号: 568631
• 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(OC)(C)C)C2
• Canonical SMILES: COC(C(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)(C)C
• InChI: InChI=1S/C21H22N2O4S/c1-21(2,26-3)20(25)23-8-9-27-18-14(12-23)10-13(11-16(18)24)19-22-15-6-4-5-7-17(15)28-19/h4-7,10-11,24H,8-9,12H2,1-3H3
• InChIKey: QWAJUGUTCUZRJE-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-methoxy-2-methylpropan-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-methoxy-2-methylpropan-1-one
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(2-methoxy-2-methylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.310688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5009685
• LogD (pH = 7.4): 3.495915
• Log P: 3.5011802
• 摩尔折射率: 117.1799 cm^3
• 极化性: 43.075745 Å^3
• 极化表面积: 71.89 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: 1
• Log P: 3.55
• LOG S: -5.14
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 3