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

• ChemBase编号: 558902
• 分子式: C20H20N2O3S
• 平均质量: 368.4494
• 单一同位素质量: 368.11946351
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)CC(=O)NC)csc2c1cccc2
• Canonical SMILES: CNC(=O)CN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C20H20N2O3S/c1-21-19(24)11-22-6-7-25-20-14(10-22)8-13(9-17(20)23)16-12-26-18-5-3-2-4-15(16)18/h2-5,8-9,12,23H,6-7,10-11H2,1H3,(H,21,24)
• InChIKey: RUABTACGYMNKFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.599489
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1228034
• LogD (pH = 7.4): 2.6821656
• Log P: 2.699848
• 摩尔折射率: 102.3556 cm^3
• 极化性: 41.78421 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 4.15
• LOG S: -5.43
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3