3-[(3,4-dimethoxypyridin-2-yl)methyl]-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one

• ChemBase编号: 774206
• 分子式: C13H16N2O4
• 平均质量: 264.27714
• 单一同位素质量: 264.111007
• SMILES: n1(c(=O)oc(c1C)C)Cc1c(c(ccn1)OC)OC
• Canonical SMILES: COc1c(OC)ccnc1Cn1c(=O)oc(c1C)C
• InChI: InChI=1S/C13H16N2O4/c1-8-9(2)19-13(16)15(8)7-10-12(18-4)11(17-3)5-6-14-10/h5-6H,7H2,1-4H3
• InChIKey: YGVYHPALZPOHAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dimethoxypyridin-2-yl)methyl]-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one
• IUPAC传统名: 3-[(3,4-dimethoxypyridin-2-yl)methyl]-4,5-dimethyl-1,3-oxazol-2-one
• 别名: 3-[(3,4-dimethoxypyridin-2-yl)methyl]-4,5-dimethyl-1,3-oxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68726724
• LogD (pH = 7.4): 0.8966443
• Log P: 0.90017027
• 摩尔折射率: 69.7896 cm^3
• 极化性: 26.494629 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.62
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4