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

• ChemBase编号: 545688
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(nc(on1)c1ccc(c2oc(cc2)C)cc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ccc(o1)c1ccc(cc1)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C22H20N4O2/c1-13-3-8-19(27-13)15-4-6-16(7-5-15)22-25-21(26-28-22)20-14(2)24-12-17-11-23-10-9-18(17)20/h3-8,12,23H,9-11H2,1-2H3
• InChIKey: SPWQLXRVUXCRSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.71
• LOG S: -4.08
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 128.8558 cm^3
• 极化性: 42.7136 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
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48589492
• LogD (pH = 7.4): 2.046149
• Log P: 3.5922673