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

• ChemBase编号: 461388
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CC(=O)NC(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H25ClN2O3/c1-21(2,3)23-19(26)13-24-7-8-27-20-16(12-24)9-15(11-18(20)25)14-5-4-6-17(22)10-14/h4-6,9-11,25H,7-8,12-13H2,1-3H3,(H,23,26)
• InChIKey: HCCDGISAEBYXNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642156
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8032112
• LogD (pH = 7.4): 3.4591558
• Log P: 3.4818275
• 摩尔折射率: 107.6259 cm^3
• 极化性: 42.988937 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: 3.78
• LOG S: -5.26
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4