1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 853991
• 分子式: C12H13N3O3
• 平均质量: 247.24992
• 单一同位素质量: 247.09569129
• SMILES: n1(c(=O)c(ccc1)OC)Cc1oc(nn1)C1CC1
• Canonical SMILES: COc1cccn(c1=O)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C12H13N3O3/c1-17-9-3-2-6-15(12(9)16)7-10-13-14-11(18-10)8-4-5-8/h2-3,6,8H,4-5,7H2,1H3
• InChIKey: ZOGKOOKMLSPVKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-methoxypyridin-2-one
• 别名: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21151876
• LogD (pH = 7.4): -0.21151875
• Log P: -0.21151875
• 摩尔折射率: 66.3657 cm^3
• 极化性: 23.820187 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: 5
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.02
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4