6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase编号: 561641
• 分子式: C14H12N4O2
• 平均质量: 268.27068
• 单一同位素质量: 268.09602564
• SMILES: c1(=O)n(ccc2c1cccn2)Cc1oc(nn1)C1CC1
• Canonical SMILES: O=c1n(ccc2c1cccn2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C14H12N4O2/c19-14-10-2-1-6-15-11(10)5-7-18(14)8-12-16-17-13(20-12)9-3-4-9/h1-2,5-7,9H,3-4,8H2
• InChIKey: KTTLYTWAOHGOER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC传统名: 6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,6-naphthyridin-5-one
• 别名: 6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,6-naphthyridin-5(6H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24286956
• LogD (pH = 7.4): 0.24579726
• Log P: 0.24583472
• 摩尔折射率: 72.4336 cm^3
• 极化性: 26.366915 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.2
• LOG S: -2.64
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 3