1-(4-methoxyphenyl)-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 579705
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(nc(on1)CCC(=O)c1ccc(cc1)OC)c1c2c(cnc1C)CNCC2
• Canonical SMILES: COc1ccc(cc1)C(=O)CCc1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H22N4O3/c1-13-20(17-9-10-22-11-15(17)12-23-13)21-24-19(28-25-21)8-7-18(26)14-3-5-16(27-2)6-4-14/h3-6,12,22H,7-11H2,1-2H3
• InChIKey: GKRHTUFFHCRKAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-(4-methoxyphenyl)-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: 1-(4-methoxyphenyl)-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1-propanone

理论计算性质

JChem

• Acid pKa: 13.844081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.99586976
• LogD (pH = 7.4): 0.5644536
• Log P: 2.1104603
• 摩尔折射率: 116.6917 cm^3
• 极化性: 40.515476 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.12
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6