N-ethyl-6-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 749393
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nc(on1)c1ccc(cc1)C)c1c2c(CN(C(=O)NCC)CC2)cnc1C
• Canonical SMILES: CCNC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H23N5O2/c1-4-22-21(27)26-10-9-17-16(12-26)11-23-14(3)18(17)19-24-20(28-25-19)15-7-5-13(2)6-8-15/h5-8,11H,4,9-10,12H2,1-3H3,(H,22,27)
• InChIKey: STWURXHNVHATRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: N-ethyl-6-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: N-ethyl-6-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.997882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2355788
• LogD (pH = 7.4): 3.2586083
• Log P: 3.2589107
• 摩尔折射率: 129.1081 cm^3
• 极化性: 41.286507 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: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.46
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3