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

• ChemBase编号: 787105
• 分子式: C20H22ClNO3
• 平均质量: 359.84658
• 单一同位素质量: 359.12882125
• SMILES: N1(C(=O)C(C)(C)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C(C)(C)C
• InChI: InChI=1S/C20H22ClNO3/c1-20(2,3)19(24)22-7-8-25-18-15(12-22)9-14(11-17(18)23)13-5-4-6-16(21)10-13/h4-6,9-11,23H,7-8,12H2,1-3H3
• InChIKey: AOKQSWYWHNSYMA-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]-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,2-dimethylpropan-1-one
• 别名: 7-(3-chlorophenyl)-4-(2,2-dimethylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5595503
• LogD (pH = 7.4): 4.557111
• Log P: 4.5595818
• 摩尔折射率: 98.9904 cm^3
• 极化性: 39.619892 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: 3.72
• LOG S: -5.0
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2