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

• ChemBase编号: 764282
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nc(on1)CCNC(=O)c1ccc(cc1)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCc1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H23N5O2/c1-13-3-5-15(6-4-13)21(27)23-10-8-18-25-20(26-28-18)19-14(2)24-12-16-11-22-9-7-17(16)19/h3-6,12,22H,7-11H2,1-2H3,(H,23,27)
• InChIKey: UXJWBEZIRRNLKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.237521
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.83840364
• LogD (pH = 7.4): 0.7219241
• Log P: 2.2679226
• 摩尔折射率: 118.7327 cm^3
• 极化性: 40.6996 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: 0.93
• LOG S: -2.74
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5