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

• ChemBase编号: 588351
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN(Cc1nc(on1)C1CCC1)C
• Canonical SMILES: CN(Cc1coc2c(c1=O)cccc2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H19N3O3/c1-21(10-16-19-18(24-20-16)12-5-4-6-12)9-13-11-23-15-8-3-2-7-14(15)17(13)22/h2-3,7-8,11-12H,4-6,9-10H2,1H3
• InChIKey: HAMJJGDRQOTHRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-4H-chromen-4-one
• IUPAC传统名: 3-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)chromen-4-one
• 别名: 3-{[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](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): 2.7813594
• LogD (pH = 7.4): 2.8110988
• Log P: 2.8114915
• 摩尔折射率: 90.327 cm^3
• 极化性: 33.936222 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.61
• LOG S: -1.94
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5