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

• ChemBase编号: 791845
• 分子式: C17H17ClN2O3
• 平均质量: 332.78148
• 单一同位素质量: 332.09277009
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C17H17ClN2O3/c18-14-3-1-2-11(7-14)12-6-13-9-20(10-16(19)22)4-5-23-17(13)15(21)8-12/h1-3,6-8,21H,4-5,9-10H2,(H2,19,22)
• InChIKey: BTGQBEWVTINTAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7884152
• LogD (pH = 7.4): 2.1930194
• Log P: 2.2041917
• 摩尔折射率: 88.9236 cm^3
• 极化性: 35.622013 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: 1.86
• LOG S: -3.21
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 3