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

• ChemBase编号: 835063
• 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(C2)C(=O)COCCC
• Canonical SMILES: CCCOCC(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H22N2O4S/c1-2-8-26-13-19(25)23-7-9-27-20-15(12-23)10-14(11-17(20)24)21-22-16-5-3-4-6-18(16)28-21/h3-6,10-11,24H,2,7-9,12-13H2,1H3
• InChIKey: WCEZVQUVHUQUDM-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-propoxyethan-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-propoxyethanone
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(propoxyacetyl)-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): 3.3787687
• LogD (pH = 7.4): 3.3737152
• Log P: 3.3789804
• 摩尔折射率: 117.2453 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.44
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5