2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 468421
• 分子式: C13H21N5O3
• 平均质量: 295.33754
• 单一同位素质量: 295.16443956
• SMILES: c1(oc(nn1)C)N1CCN(CC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)CN1CCN(CC1)c1nnc(o1)C
• InChI: InChI=1S/C13H21N5O3/c1-11-14-15-13(21-11)18-4-2-16(3-5-18)10-12(19)17-6-8-20-9-7-17/h2-10H2,1H3
• InChIKey: UTCCXWXPBOLYGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-1-(morpholin-4-yl)ethanone
• 别名: 4-{[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]acetyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.81338
• LogD (pH = 7.4): -1.3921144
• Log P: -1.3829439
• 摩尔折射率: 78.151 cm^3
• 极化性: 28.839474 Å^3
• 极化表面积: 74.94 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: 6
• 质子供体: 0
• Log P: -0.85
• LOG S: -1.43
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 3