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

• ChemBase编号: 452784
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(nc(c2noc(c2)C)on1)c1c2c(CN(C(=O)NC(C)C)CC2)cnc1C
• Canonical SMILES: CC(NC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1noc(c1)C)C)C
• InChI: InChI=1S/C19H22N6O3/c1-10(2)21-19(26)25-6-5-14-13(9-25)8-20-12(4)16(14)17-22-18(28-24-17)15-7-11(3)27-23-15/h7-8,10H,5-6,9H2,1-4H3,(H,21,26)
• InChIKey: XORPHYVLCPPWFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.94876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1531856
• LogD (pH = 7.4): 2.1761422
• Log P: 2.1764433
• 摩尔折射率: 124.7054 cm^3
• 极化性: 39.181507 Å^3
• 极化表面积: 110.18 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: 7
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.06
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 3