1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one

• ChemBase编号: 475653
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: N1(C(=O)CCc2cc(no2)Cl)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CCc1onc(c1)Cl)Cc1ccccc1
• InChI: InChI=1S/C18H22ClN3O3/c19-17-10-16(25-20-17)6-7-18(24)22-9-8-21(12-15(23)13-22)11-14-4-2-1-3-5-14/h1-5,10,15,23H,6-9,11-13H2
• InChIKey: QGYBMWYVNMQHJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one
• 别名: 1-benzyl-4-[3-(3-chloro-5-isoxazolyl)propanoyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• 摩尔折射率: 97.547 cm^3
• 极化性: 37.0971 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.496659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59746814
• LogD (pH = 7.4): 1.1096971
• Log P: 1.590091

Provided by Chembridge

• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.92