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

• ChemBase编号: 477690
• 分子式: C20H24N6O3
• 平均质量: 396.44296
• 单一同位素质量: 396.19098866
• SMILES: c1(nc(on1)Cc1c(onc1C)C)c1c2c(CN(C(=O)NCC)CC2)cnc1C
• Canonical SMILES: CCNC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)Cc1c(C)noc1C)C
• InChI: InChI=1S/C20H24N6O3/c1-5-21-20(27)26-7-6-15-14(10-26)9-22-12(3)18(15)19-23-17(29-25-19)8-16-11(2)24-28-13(16)4/h9H,5-8,10H2,1-4H3,(H,21,27)
• InChIKey: YEKQJHNNZCAWNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.547628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5188272
• LogD (pH = 7.4): 1.5420368
• Log P: 1.5423414
• 摩尔折射率: 119.3111 cm^3
• 极化性: 40.168346 Å^3
• 极化表面积: 110.18 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: 7
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.59
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 4