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

• ChemBase编号: 383918
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nc(on1)C)c1c2c(CN(C(=O)CCn3cccc3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)C)C)CCn1cccc1
• InChI: InChI=1S/C19H21N5O2/c1-13-18(19-21-14(2)26-22-19)16-5-10-24(12-15(16)11-20-13)17(25)6-9-23-7-3-4-8-23/h3-4,7-8,11H,5-6,9-10,12H2,1-2H3
• InChIKey: FBSMFHWRQAZINH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7118723
• LogD (pH = 7.4): 1.7350727
• Log P: 1.7353772
• 摩尔折射率: 108.9378 cm^3
• 极化性: 37.182438 Å^3
• 极化表面积: 77.05 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: 0.76
• LOG S: -2.41
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4