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

• ChemBase编号: 857245
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C18H20N2O3/c1-12-4-2-3-5-15(12)13-8-14-10-20(11-17(19)22)6-7-23-18(14)16(21)9-13/h2-5,8-9,21H,6-7,10-11H2,1H3,(H2,19,22)
• InChIKey: FQRNPOJKCPZWHW-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]acetamide
• IUPAC传统名: 2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: 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: 9.645695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6725082
• LogD (pH = 7.4): 2.101578
• Log P: 2.1135685
• 摩尔折射率: 89.16 cm^3
• 极化性: 35.53284 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.97
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 3