2-{2-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}cyclopentan-1-one

• ChemBase编号: 857934
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C(=O)CC2C(=O)CCC2)C1
• Canonical SMILES: O=C1CCCC1CC(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C23H25NO4/c1-15-5-2-3-7-19(15)17-11-18-14-24(9-10-28-23(18)21(26)12-17)22(27)13-16-6-4-8-20(16)25/h2-3,5,7,11-12,16,26H,4,6,8-10,13-14H2,1H3
• InChIKey: HIFDLEBVOXUUIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}cyclopentan-1-one
• IUPAC传统名: 2-{2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}cyclopentan-1-one
• 别名: 2-{2-[9-hydroxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}cyclopentanone

理论计算性质

JChem

• Acid pKa: 9.644263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6036756
• LogD (pH = 7.4): 3.601256
• Log P: 3.6037066
• 摩尔折射率: 107.368 cm^3
• 极化性: 42.551422 Å^3
• 极化表面积: 66.84 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: 1
• Log P: 2.26
• LOG S: -3.9
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3