N-tert-butyl-2-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 659750
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CC(=O)NC(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H28N2O3/c1-15-7-5-6-8-18(15)16-11-17-13-24(14-20(26)23-22(2,3)4)9-10-27-21(17)19(25)12-16/h5-8,11-12,25H,9-10,13-14H2,1-4H3,(H,23,26)
• InChIKey: ZQCBOMGANWMKDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: N-tert-butyl-2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: N-(tert-butyl)-2-[9-hydroxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.6458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6831338
• LogD (pH = 7.4): 3.3668015
• Log P: 3.391204
• 摩尔折射率: 107.8623 cm^3
• 极化性: 42.912468 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.67
• LOG S: -5.02
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4