[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})(propan-2-yl)amine

• ChemBase编号: 377457
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1c(noc1CN(Cc1nnc(o1)CC)C(C)C)c1occc1
• Canonical SMILES: CCc1nnc(o1)CN(C(C)C)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C15H19N5O3/c1-4-12-17-18-14(22-12)9-20(10(2)3)8-13-16-15(19-23-13)11-6-5-7-21-11/h5-7,10H,4,8-9H2,1-3H3
• InChIKey: UDBFADFSBDPMKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})(propan-2-yl)amine
• IUPAC传统名: [(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})isopropylamine
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}propan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4343439
• LogD (pH = 7.4): 1.7255547
• Log P: 1.730878
• 摩尔折射率: 95.446 cm^3
• 极化性: 31.702837 Å^3
• 极化表面积: 94.22 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: 8
• 质子供体: 0
• Log P: 0.52
• LOG S: -0.95
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 7