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

• ChemBase编号: 471488
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(nc(on1)c1cc2nc([nH]c2cc1)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccc3c(c1)nc([nH]3)C)CCNC2
• InChI: InChI=1S/C19H18N6O/c1-10-17(14-5-6-20-8-13(14)9-21-10)18-24-19(26-25-18)12-3-4-15-16(7-12)23-11(2)22-15/h3-4,7,9,20H,5-6,8H2,1-2H3,(H,22,23)
• InChIKey: QDFCRRPLDOSBJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(2-methyl-1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-[5-(2-methyl-1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(2-methyl-1H-benzimidazol-5-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 11.850422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4186943
• LogD (pH = 7.4): 0.6954823
• Log P: 2.2576792
• 摩尔折射率: 119.5302 cm^3
• 极化性: 39.202507 Å^3
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.1
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 2