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

• ChemBase编号: 347609
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CC(=O)N(C(C)C)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)CC(=O)N(C(C)C)C
• InChI: InChI=1S/C21H25ClN2O3/c1-14(2)23(3)20(26)13-24-7-8-27-21-17(12-24)9-16(11-19(21)25)15-5-4-6-18(22)10-15/h4-6,9-11,14,25H,7-8,12-13H2,1-3H3
• InChIKey: RMYVQBRANBMZFX-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]-N-methyl-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-isopropyl-N-methylacetamide
• 别名: 2-[7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-isopropyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.642227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6267204
• LogD (pH = 7.4): 3.3943942
• Log P: 3.424927
• 摩尔折射率: 107.8844 cm^3
• 极化性: 42.988937 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.79
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4