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

• ChemBase编号: 491575
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)C)C)CN(Cc1nonc1C)C
• Canonical SMILES: CN(Cc1cc(=O)oc2c1cc(C)c(c2)C)Cc1nonc1C
• InChI: InChI=1S/C17H19N3O3/c1-10-5-14-13(7-17(21)22-16(14)6-11(10)2)8-20(4)9-15-12(3)18-23-19-15/h5-7H,8-9H2,1-4H3
• InChIKey: XKINGGCOZCRZSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethyl-4-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-2H-chromen-2-one
• IUPAC传统名: 6,7-dimethyl-4-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)chromen-2-one
• 别名: 6,7-dimethyl-4-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-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): 1.5389017
• LogD (pH = 7.4): 2.0510705
• Log P: 2.0637329
• 摩尔折射率: 88.467 cm^3
• 极化性: 32.759407 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.36
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4