N-{3-chloro-4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl}acetamide

• ChemBase编号: 512004
• 分子式: C19H18ClN5O2
• 平均质量: 383.83152
• 单一同位素质量: 383.11490252
• SMILES: c1(nc(c2c(cc(NC(=O)C)cc2)Cl)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)Cl)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H18ClN5O2/c1-10-17(14-5-6-21-8-12(14)9-22-10)18-24-19(27-25-18)15-4-3-13(7-16(15)20)23-11(2)26/h3-4,7,9,21H,5-6,8H2,1-2H3,(H,23,26)
• InChIKey: BQBFGJBNLCRIQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.476782
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4888387
• LogD (pH = 7.4): 1.0714575
• Log P: 2.6174927
• 摩尔折射率: 125.8468 cm^3
• 极化性: 39.881462 Å^3
• 极化表面积: 92.94 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: 2
• Log P: 1.76
• LOG S: -3.5
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 3