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

• ChemBase编号: 828268
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1c(oc(n1)CN(Cc1oc(cc1)C1OCCCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnc(o1)c1ccccc1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C20H23N3O3/c1-23(13-16-10-11-18(25-16)17-9-5-6-12-24-17)14-19-21-22-20(26-19)15-7-3-2-4-8-15/h2-4,7-8,10-11,17H,5-6,9,12-14H2,1H3
• InChIKey: MJOSLFWDDOYAKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4981097
• LogD (pH = 7.4): 2.4394214
• Log P: 2.48465
• 摩尔折射率: 110.2152 cm^3
• 极化性: 38.38733 Å^3
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.75
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 6