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

• ChemBase编号: 599482
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(nc(on1)CCCC(=O)c1ccccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CCCC(=O)c1ccccc1)CCNC2
• InChI: InChI=1S/C21H22N4O2/c1-14-20(17-10-11-22-12-16(17)13-23-14)21-24-19(27-25-21)9-5-8-18(26)15-6-3-2-4-7-15/h2-4,6-7,13,22H,5,8-12H2,1H3
• InChIKey: YVDQKBLJGQMTAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.216454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37954828
• LogD (pH = 7.4): 1.1807734
• Log P: 2.7267838
• 摩尔折射率: 114.8295 cm^3
• 极化性: 39.836338 Å^3
• 极化表面积: 80.91 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: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.14
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6