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

• ChemBase编号: 605520
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(nc(c2c3c(cnc2C)CNCC3)no1)c1c(noc1C)c1ccccc1
• Canonical SMILES: Cc1onc(c1c1onc(n1)c1c(C)ncc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-12-17(16-8-9-22-10-15(16)11-23-12)20-24-21(28-26-20)18-13(2)27-25-19(18)14-6-4-3-5-7-14/h3-7,11,22H,8-10H2,1-2H3
• InChIKey: OBMJNHRLKRMDGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 127.5349 cm^3
• 极化性: 41.83602 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): 0.2807551
• LogD (pH = 7.4): 1.8411521
• Log P: 3.3869915

Provided by Chembridge

• 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
• Log P: 1.52
• LOG S: -2.21