1-(3-fluorophenyl)-4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

• ChemBase编号: 698775
• 分子式: C21H20FN5O2
• 平均质量: 393.4142032
• 单一同位素质量: 393.16010313
• SMILES: c1(nc(C2CN(C(=O)C2)c2cc(F)ccc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Fc1cccc(c1)N1CC(CC1=O)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H20FN5O2/c1-12-19(17-5-6-23-9-14(17)10-24-12)20-25-21(29-26-20)13-7-18(28)27(11-13)16-4-2-3-15(22)8-16/h2-4,8,10,13,23H,5-7,9,11H2,1H3
• InChIKey: ZGUKWIYQSAXMDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• IUPAC传统名: 1-(3-fluorophenyl)-4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• 别名: 1-(3-fluorophenyl)-4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 18.490976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1589617
• LogD (pH = 7.4): 0.40139154
• Log P: 1.9473385
• 摩尔折射率: 116.1089 cm^3
• 极化性: 39.94273 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.27
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3