3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)propan-1-one

• ChemBase编号: 580774
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1c(noc1CCC(=O)N1Cc2c(CC1)nccc2)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cccn2)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H18N4O2/c24-18(23-12-10-16-15(13-23)7-4-11-20-16)9-8-17-21-19(22-25-17)14-5-2-1-3-6-14/h1-7,11H,8-10,12-13H2
• InChIKey: FUCVRGZXXCPKSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)propan-1-one
• IUPAC传统名: 1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 6-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-5,6,7,8-tetrahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4080644
• LogD (pH = 7.4): 2.4307315
• Log P: 2.4310288
• 摩尔折射率: 104.2223 cm^3
• 极化性: 35.93257 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.46
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4