6-methyl-5-{5-[5-(3-methylphenyl)furan-2-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 700139
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(nc(c2oc(cc2)c2cc(ccc2)C)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1cccc(c1)c1ccc(o1)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C22H20N4O2/c1-13-4-3-5-15(10-13)18-6-7-19(27-18)22-25-21(26-28-22)20-14(2)24-12-16-11-23-9-8-17(16)20/h3-7,10,12,23H,8-9,11H2,1-2H3
• InChIKey: XXJUIHKRARPRKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[5-(3-methylphenyl)furan-2-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-{5-[5-(3-methylphenyl)furan-2-yl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[5-(3-methylphenyl)-2-furyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.705138
• LogD (pH = 7.4): 2.2657304
• Log P: 3.8111768
• 摩尔折射率: 128.6248 cm^3
• 极化性: 42.734386 Å^3
• 极化表面积: 76.98 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: 6
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.26
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3