4-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](propan-2-yl)amino}methyl)-6,7-dimethyl-2H-chromen-2-one

• ChemBase编号: 705701
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)C)C)CN(Cc1nnc(o1)CC)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(C)C)Cc1cc(=O)oc2c1cc(C)c(c2)C
• InChI: InChI=1S/C20H25N3O3/c1-6-18-21-22-19(26-18)11-23(12(2)3)10-15-9-20(24)25-17-8-14(5)13(4)7-16(15)17/h7-9,12H,6,10-11H2,1-5H3
• InChIKey: YVAKLGLLIWPBKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](propan-2-yl)amino}methyl)-6,7-dimethyl-2H-chromen-2-one
• IUPAC传统名: 4-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](isopropyl)amino}methyl)-6,7-dimethylchromen-2-one
• 别名: 4-{[[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](isopropyl)amino]methyl}-6,7-dimethyl-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.040186
• LogD (pH = 7.4): 2.8795505
• Log P: 2.9136353
• 摩尔折射率: 102.5147 cm^3
• 极化性: 38.268776 Å^3
• 极化表面积: 68.46 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: 1.9
• LOG S: -2.41
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 6