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

• ChemBase编号: 615742
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C1)C(=O)CN
• Canonical SMILES: NCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C18H20N2O3/c1-12-4-2-3-5-15(12)13-8-14-11-20(17(22)10-19)6-7-23-18(14)16(21)9-13/h2-5,8-9,21H,6-7,10-11,19H2,1H3
• InChIKey: MBLNJTUAZGCKIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-amino-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-glycyl-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.657406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7411653
• LogD (pH = 7.4): 0.94102067
• Log P: 1.6037532
• 摩尔折射率: 88.8841 cm^3
• 极化性: 35.53278 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 2
• 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: -2.93
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 2