6,8-dimethyl-4-{[methyl({2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl})amino]methyl}-2H-chromen-2-one

• ChemBase编号: 406475
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1c(onc1CCN(Cc1c2c(oc(=O)c1)c(cc(c2)C)C)C)C(C)C
• Canonical SMILES: CN(Cc1cc(=O)oc2c1cc(C)cc2C)CCc1noc(n1)C(C)C
• InChI: InChI=1S/C20H25N3O3/c1-12(2)20-21-17(22-26-20)6-7-23(5)11-15-10-18(24)25-19-14(4)8-13(3)9-16(15)19/h8-10,12H,6-7,11H2,1-5H3
• InChIKey: BNXCRUHOGHJGEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-4-{[methyl({2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl})amino]methyl}-2H-chromen-2-one
• IUPAC传统名: 4-({[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl](methyl)amino}methyl)-6,8-dimethylchromen-2-one
• 别名: 4-{[[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl](methyl)amino]methyl}-6,8-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): 1.7976197
• LogD (pH = 7.4): 3.522431
• Log P: 4.032091
• 摩尔折射率: 102.4954 cm^3
• 极化性: 38.1933 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: 2.66
• LOG S: -3.06
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 6