3-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-4H-chromen-4-one

• ChemBase编号: 384124
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(Cc1coc2c(c1=O)cccc2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H23N3O3/c1-4-22(11-17-20-18(25-21-17)9-13(2)3)10-14-12-24-16-8-6-5-7-15(16)19(14)23/h5-8,12-13H,4,9-11H2,1-3H3
• InChIKey: CVTVIFGYZNWSGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-4H-chromen-4-one
• IUPAC传统名: 3-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}chromen-4-one
• 别名: 3-({ethyl[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3507433
• LogD (pH = 7.4): 3.4022808
• Log P: 3.4029791
• 摩尔折射率: 96.8519 cm^3
• 极化性: 36.496548 Å^3
• 极化表面积: 68.46 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: 6
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.89
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 7