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

• ChemBase编号: 377841
• 分子式: C19H17NO3S
• 平均质量: 339.40818
• 单一同位素质量: 339.09291441
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)C(=O)C)csc2c1cccc2
• Canonical SMILES: CC(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C19H17NO3S/c1-12(21)20-6-7-23-19-14(10-20)8-13(9-17(19)22)16-11-24-18-5-3-2-4-15(16)18/h2-5,8-9,11,22H,6-7,10H2,1H3
• InChIKey: ZBEVHFVCOLLPHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.597995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.031991
• LogD (pH = 7.4): 3.0293005
• Log P: 3.0320256
• 摩尔折射率: 93.8233 cm^3
• 极化性: 38.415565 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.16
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 1