2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 664789
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(CC(=O)N2CCN(CCC2)CCCc2ccccc2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCN(CC1)CCCc1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C21H29N3O2/c1-17-20(18(2)26-22-17)16-21(25)24-13-7-12-23(14-15-24)11-6-10-19-8-4-3-5-9-19/h3-5,8-9H,6-7,10-16H2,1-2H3
• InChIKey: WFYJJEDNGQOZPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-(3-phenylpropyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.56932855
• LogD (pH = 7.4): 1.1807783
• Log P: 2.311663
• 摩尔折射率: 105.0485 cm^3
• 极化性: 39.772163 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.36
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6