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

• ChemBase编号: 618047
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nc(on1)c1cc(NC(=O)C(C)C)ccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(C(C)C)Nc1cccc(c1)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H23N5O2/c1-12(2)20(27)24-16-6-4-5-14(9-16)21-25-19(26-28-21)18-13(3)23-11-15-10-22-8-7-17(15)18/h4-6,9,11-12,22H,7-8,10H2,1-3H3,(H,24,27)
• InChIKey: CMBNGLVIKZTMGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.705064
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13256586
• LogD (pH = 7.4): 1.6928222
• Log P: 3.238936
• 摩尔折射率: 130.2434 cm^3
• 极化性: 41.666813 Å^3
• 极化表面积: 92.94 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: 6
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.67
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4