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

• ChemBase编号: 704708
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: n1c(noc1CCC)CN(Cc1oc(cc1)C1OCCCC1)CC
• Canonical SMILES: CCCc1onc(n1)CN(Cc1ccc(o1)C1CCCCO1)CC
• InChI: InChI=1S/C18H27N3O3/c1-3-7-18-19-17(20-24-18)13-21(4-2)12-14-9-10-16(23-14)15-8-5-6-11-22-15/h9-10,15H,3-8,11-13H2,1-2H3
• InChIKey: NVIWNRUDHAIDJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[5-(oxan-2-yl)furan-2-yl]methyl})[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: ethyl({[5-(oxan-2-yl)furan-2-yl]methyl})[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8925483
• LogD (pH = 7.4): 3.1437716
• Log P: 3.1481314
• 摩尔折射率: 93.405 cm^3
• 极化性: 35.414516 Å^3
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.76
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 8