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

• ChemBase编号: 564576
• 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)COC(C)C)C2
• Canonical SMILES: CC(OCC(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C21H22N2O4S/c1-13(2)27-12-19(25)23-7-8-26-20-15(11-23)9-14(10-17(20)24)21-22-16-5-3-4-6-18(16)28-21/h3-6,9-10,13,24H,7-8,11-12H2,1-2H3
• InChIKey: QCMYRHQVEUQHDT-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-(propan-2-yloxy)ethan-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-isopropoxyethanone
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(isopropoxyacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.310689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2728214
• LogD (pH = 7.4): 3.267768
• Log P: 3.2730331
• 摩尔折射率: 117.1401 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.29
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4