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

• ChemBase编号: 561406
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)C)C)CN(Cc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1cc(=O)oc2c1cc(C)c(c2)C)CC
• InChI: InChI=1S/C19H23N3O4/c1-5-22(10-18-20-17(11-24-4)21-26-18)9-14-8-19(23)25-16-7-13(3)12(2)6-15(14)16/h6-8H,5,9-11H2,1-4H3
• InChIKey: BQKLJJCOSURECG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2070725
• LogD (pH = 7.4): 2.7613401
• Log P: 2.7758934
• 摩尔折射率: 99.7966 cm^3
• 极化性: 37.21682 Å^3
• 极化表面积: 77.69 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: 7
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.18
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 7