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

• ChemBase编号: 757356
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CC(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H24N2O3/c1-3-8-22-20(25)14-23-9-10-26-21-17(13-23)11-16(12-19(21)24)18-7-5-4-6-15(18)2/h3-7,11-12,24H,1,8-10,13-14H2,2H3,(H,22,25)
• InChIKey: OLUAQJQWBMULBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-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: 9.645753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4586387
• LogD (pH = 7.4): 3.0495205
• Log P: 3.0684943
• 摩尔折射率: 103.2194 cm^3
• 极化性: 40.83034 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.62
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5