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

• ChemBase编号: 396006
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C(=O)CNC(=O)C)C1
• Canonical SMILES: CC(=O)NCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C20H22N2O4/c1-13-5-3-4-6-17(13)15-9-16-12-22(19(25)11-21-14(2)23)7-8-26-20(16)18(24)10-15/h3-6,9-10,24H,7-8,11-12H2,1-2H3,(H,21,23)
• InChIKey: CAANXNRFCXMTIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.643923
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5641079
• LogD (pH = 7.4): 1.5616865
• Log P: 1.5641389
• 摩尔折射率: 98.3279 cm^3
• 极化性: 38.88732 Å^3
• 极化表面积: 78.87 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: 1.7
• LOG S: -3.24
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3