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

• ChemBase编号: 684051
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c1(nc(c2noc(c2)c2ccccc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1noc(c1)c1ccccc1)CCNC2
• InChI: InChI=1S/C20H17N5O2/c1-12-18(15-7-8-21-10-14(15)11-22-12)19-23-20(27-25-19)16-9-17(26-24-16)13-5-3-2-4-6-13/h2-6,9,11,21H,7-8,10H2,1H3
• InChIKey: JWCUCFYOURLCSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(5-phenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-[5-(5-phenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(5-phenyl-3-isoxazolyl)-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: 2.36
• LOG S: -2.83
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 7
• 质子供体: 1

JChem

• 摩尔折射率: 122.2627 cm^3
• 极化性: 40.08078 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.419794E-5
• LogD (pH = 7.4): 1.5606674
• Log P: 3.1060941