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

• ChemBase编号: 468693
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nc(on1)CC(C)C)c1c2c(CN(C(=O)c3nocc3)CC2)cnc1C
• Canonical SMILES: CC(Cc1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)c1nocc1)C
• InChI: InChI=1S/C19H21N5O3/c1-11(2)8-16-21-18(23-27-16)17-12(3)20-9-13-10-24(6-4-14(13)17)19(25)15-5-7-26-22-15/h5,7,9,11H,4,6,8,10H2,1-3H3
• InChIKey: UYSSEBXGCHTUAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-2-(1,2-oxazole-3-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 6-methyl-5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-2-(1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 5-(5-isobutyl-1,2,4-oxadiazol-3-yl)-2-(3-isoxazolylcarbonyl)-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5344858
• LogD (pH = 7.4): 2.5576704
• Log P: 2.5579748
• 摩尔折射率: 110.601 cm^3
• 极化性: 37.13707 Å^3
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.2
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4