N-{1-[7-(1-hydroxy-3-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-methyl-1-oxobutan-2-yl}acetamide

• ChemBase编号: 737161
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: C(=O)(N1Cc2cc(ccc2OCC1)C(CCc1ccccc1)O)C(NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)NC(C(=O)N1CCOc2c(C1)cc(cc2)C(CCc1ccccc1)O)C(C)C
• InChI: InChI=1S/C25H32N2O4/c1-17(2)24(26-18(3)28)25(30)27-13-14-31-23-12-10-20(15-21(23)16-27)22(29)11-9-19-7-5-4-6-8-19/h4-8,10,12,15,17,22,24,29H,9,11,13-14,16H2,1-3H3,(H,26,28)
• InChIKey: QQMCBAVZZJHEIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(1-hydroxy-3-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-methyl-1-oxobutan-2-yl}acetamide
• IUPAC传统名: N-{1-[7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methyl-1-oxobutan-2-yl}acetamide
• 别名: N-(1-{[7-(1-hydroxy-3-phenylpropyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-2-methylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.565746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9134371
• LogD (pH = 7.4): 2.9134345
• Log P: 2.9134371
• 摩尔折射率: 120.1138 cm^3
• 极化性: 46.75999 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.09
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6