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

• ChemBase编号: 511855
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CN(C(C)C)C)C1
• Canonical SMILES: CN(C(C)C)CC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H25ClN2O3/c1-14(2)23(3)13-20(26)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: CLIMZYAKXRVTME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-[methyl(propan-2-yl)amino]ethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[isopropyl(methyl)amino]ethanone
• 别名: 7-(3-chlorophenyl)-4-{[isopropyl(methyl)amino]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.652002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9073395
• LogD (pH = 7.4): 2.674108
• Log P: 3.2890077
• 摩尔折射率: 107.8844 cm^3
• 极化性: 42.988876 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: 3.41
• LOG S: -4.95
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4