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

• ChemBase编号: 856184
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(nc(on1)COc1ccc(C(=O)CC)cc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCc1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H22N4O3/c1-3-18(26)14-4-6-16(7-5-14)27-12-19-24-21(25-28-19)20-13(2)23-11-15-10-22-9-8-17(15)20/h4-7,11,22H,3,8-10,12H2,1-2H3
• InChIKey: FSEFQIHOBUNIMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.853666
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.61776936
• LogD (pH = 7.4): 0.9427392
• Log P: 2.4883735
• 摩尔折射率: 116.5099 cm^3
• 极化性: 40.513496 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: 1.8
• LOG S: -2.49
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6