N-methyl-N-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}cyclopentanamine

• ChemBase编号: 617968
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: n1c(noc1CN(C1CCCC1)C)C1COCC1
• Canonical SMILES: CN(C1CCCC1)Cc1onc(n1)C1CCOC1
• InChI: InChI=1S/C13H21N3O2/c1-16(11-4-2-3-5-11)8-12-14-13(15-18-12)10-6-7-17-9-10/h10-11H,2-9H2,1H3
• InChIKey: QVXBDCOUWHTZCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}cyclopentanamine
• IUPAC传统名: N-methyl-N-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}cyclopentanamine
• 别名: N-methyl-N-{[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]methyl}cyclopentanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34061894
• LogD (pH = 7.4): 1.3230379
• Log P: 1.710218
• 摩尔折射率: 69.5771 cm^3
• 极化性: 26.39729 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -0.9
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4