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

• ChemBase编号: 419842
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: c1(nc(on1)CCC(=O)Nc1cc(F)ccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(Nc1cccc(c1)F)CCc1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H20FN5O2/c1-12-19(16-7-8-22-10-13(16)11-23-12)20-25-18(28-26-20)6-5-17(27)24-15-4-2-3-14(21)9-15/h2-4,9,11,22H,5-8,10H2,1H3,(H,24,27)
• InChIKey: DNINRQMJLBPHPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.628634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.794114
• LogD (pH = 7.4): 0.76620954
• Log P: 2.3122158
• 摩尔折射率: 114.9051 cm^3
• 极化性: 38.82809 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.94
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5