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

• ChemBase编号: 361918
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C(=O)C(O)CN)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: NCC(C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C)O
• InChI: InChI=1S/C19H22N2O4/c1-12-4-2-3-5-15(12)13-8-14-11-21(19(24)17(23)10-20)6-7-25-18(14)16(22)9-13/h2-5,8-9,17,22-23H,6-7,10-11,20H2,1H3
• InChIKey: XIRWXVPKSRALMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 3
• Log P: 1.71
• LOG S: -3.16

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.673309
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4408425
• LogD (pH = 7.4): 0.15024206
• Log P: 1.0658531
• 摩尔折射率: 94.9217 cm^3
• 极化性: 37.984303 Å^3
• 极化表面积: 96.02 Å^2