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

• ChemBase编号: 738906
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C)C
• InChI: InChI=1S/C21H26N2O3/c1-14(2)22-20(25)13-23-8-9-26-21-17(12-23)10-16(11-19(21)24)18-7-5-4-6-15(18)3/h4-7,10-11,14,24H,8-9,12-13H2,1-3H3,(H,22,25)
• InChIKey: HOBSDHDJDCTTKG-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-(propan-2-yl)acetamide
• IUPAC传统名: 2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-isopropylacetamide
• 别名: 2-[9-hydroxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 9.645774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4540124
• LogD (pH = 7.4): 3.0892138
• Log P: 3.1106277
• 摩尔折射率: 103.2241 cm^3
• 极化性: 41.06729 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: 3.33
• LOG S: -4.63
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4