5-[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 314356
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nc(on1)COCC)c1c2c(CN(Cc3c(nc[nH]3)C)CC2)cnc1C
• Canonical SMILES: CCOCc1onc(n1)c1c(C)ncc2c1CCN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H24N6O2/c1-4-26-10-17-23-19(24-27-17)18-13(3)20-7-14-8-25(6-5-15(14)18)9-16-12(2)21-11-22-16/h7,11H,4-6,8-10H2,1-3H3,(H,21,22)
• InChIKey: IETIQBBDLVOMAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055409
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4719639
• LogD (pH = 7.4): 0.72559345
• Log P: 1.0244292
• 摩尔折射率: 114.0512 cm^3
• 极化性: 39.06524 Å^3
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.41
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 6