N-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine

• ChemBase编号: 549790
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: n1c(noc1CN(C1CC1)CC#Cc1ccccc1)c1occc1
• Canonical SMILES: c1ccc(cc1)C#CCN(C1CC1)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C19H17N3O2/c1-2-6-15(7-3-1)8-4-12-22(16-10-11-16)14-18-20-19(21-24-18)17-9-5-13-23-17/h1-3,5-7,9,13,16H,10-12,14H2
• InChIKey: IBWGBTYWZSMLMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine
• IUPAC传统名: N-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine
• 别名: N-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.159425
• LogD (pH = 7.4): 3.8346136
• Log P: 3.8558147
• 摩尔折射率: 99.8015 cm^3
• 极化性: 34.772144 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.98
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 7