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

• ChemBase编号: 662914
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(noc1c1cnc(N2CCN(C(=O)C)CCC2)cc1)C1CC1
• Canonical SMILES: CC(=O)N1CCCN(CC1)c1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C17H21N5O2/c1-12(23)21-7-2-8-22(10-9-21)15-6-5-14(11-18-15)17-19-16(20-24-17)13-3-4-13/h5-6,11,13H,2-4,7-10H2,1H3
• InChIKey: ZJLWHJSSNWYNRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(3-cyclopropyl-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-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[5-(3-cyclopropyl-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): 1.7984298
• LogD (pH = 7.4): 1.8795192
• Log P: 1.8806627
• 摩尔折射率: 101.5712 cm^3
• 极化性: 34.06811 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.05
• LOG S: -2.87
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3