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

• ChemBase编号: 687918
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H19N3O3S/c1-20-17(24)11-22-6-7-25-18-13(10-22)8-12(9-15(18)23)19-21-14-4-2-3-5-16(14)26-19/h2-5,8-9,23H,6-7,10-11H2,1H3,(H,20,24)
• InChIKey: ZEMMFXOKWXINSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-methylacetamide
• IUPAC传统名: 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide
• 别名: 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.312126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1064556
• LogD (pH = 7.4): 2.3324199
• Log P: 2.341594
• 摩尔折射率: 110.0516 cm^3
• 极化性: 40.22661 Å^3
• 极化表面积: 74.69 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: 2
• Log P: 3.02
• LOG S: -4.47
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3