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

• ChemBase编号: 342503
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1(nc(c2c3oc(cc3ccc2)C)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1cc2c(o1)c(ccc2)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H18N4O2/c1-11-8-13-4-3-5-16(18(13)25-11)20-23-19(24-26-20)17-12(2)22-10-14-9-21-7-6-15(14)17/h3-5,8,10,21H,6-7,9H2,1-2H3
• InChIKey: MCWRYUWOTQMHNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(2-methyl-1-benzofuran-7-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-1-benzofuran-7-yl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(2-methyl-1-benzofuran-7-yl)-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): 0.048683964
• LogD (pH = 7.4): 1.609014
• Log P: 3.1549828
• 摩尔折射率: 120.1698 cm^3
• 极化性: 39.274155 Å^3
• 极化表面积: 76.98 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: 1
• Log P: 3.0
• LOG S: -3.28
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 2