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

• ChemBase编号: 743598
• 分子式: C18H18ClNO3
• 平均质量: 331.79342
• 单一同位素质量: 331.09752112
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H18ClNO3/c1-2-17(22)20-6-7-23-18-14(11-20)8-13(10-16(18)21)12-4-3-5-15(19)9-12/h3-5,8-10,21H,2,6-7,11H2,1H3
• InChIKey: MZJMSZYRJVQEJH-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]propan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 7-(3-chlorophenyl)-4-propionyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.46055
• LogD (pH = 7.4): 3.45811
• Log P: 3.4605813
• 摩尔折射率: 89.9149 cm^3
• 极化性: 35.93575 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.2
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2