1-(4-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 679217
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CCN(C(=O)C)CCC2)cc1
• Canonical SMILES: CC(=O)N1CCCN(CC1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C23H27N5O2/c1-18(29)27-13-6-14-28(16-15-27)22-12-11-20(17-24-22)23-25-21(26-30-23)10-5-9-19-7-3-2-4-8-19/h2-4,7-8,11-12,17H,5-6,9-10,13-16H2,1H3
• InChIKey: GTYAJBCWHXVEJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7297966
• LogD (pH = 7.4): 3.8109174
• Log P: 3.8120613
• 摩尔折射率: 128.0959 cm^3
• 极化性: 44.29114 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -4.87
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6