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

• ChemBase编号: 821000
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(nc(c2c(c3c(o2)ccc(c3)C)C)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H20N4O2/c1-11-4-5-17-16(8-11)12(2)19(26-17)21-24-20(25-27-21)18-13(3)23-10-14-9-22-7-6-15(14)18/h4-5,8,10,22H,6-7,9H2,1-3H3
• InChIKey: PWCXWRHBWRCLCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-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): 0.7676678
• LogD (pH = 7.4): 2.3282676
• Log P: 3.8736992
• 摩尔折射率: 124.98 cm^3
• 极化性: 41.048878 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: 3.41
• LOG S: -3.73
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 2