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

• ChemBase编号: 716038
• 分子式: C17H16ClNO3
• 平均质量: 317.76684
• 单一同位素质量: 317.08187106
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C1)C(=O)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C
• InChI: InChI=1S/C17H16ClNO3/c1-11(20)19-5-6-22-17-14(10-19)7-13(9-16(17)21)12-3-2-4-15(18)8-12/h2-4,7-9,21H,5-6,10H2,1H3
• InChIKey: CIKYUPMAFVRNCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7600143
• LogD (pH = 7.4): 2.7575743
• Log P: 2.7600455
• 摩尔折射率: 85.288 cm^3
• 极化性: 34.094395 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: 2.49
• LOG S: -3.64
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 1