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

• ChemBase编号: 717943
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(nc(c2n(ccc2)C)on1)c1c2c(CN(C(=O)COCC)CC2)cnc1C
• Canonical SMILES: CCOCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1cccn1C)C
• InChI: InChI=1S/C20H23N5O3/c1-4-27-12-17(26)25-9-7-15-14(11-25)10-21-13(2)18(15)19-22-20(28-23-19)16-6-5-8-24(16)3/h5-6,8,10H,4,7,9,11-12H2,1-3H3
• InChIKey: HUDFUCSKOWDBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-{6-methyl-5-[5-(1-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}ethan-1-one
• IUPAC传统名: 2-ethoxy-1-{6-methyl-5-[5-(1-methylpyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl}ethanone
• 别名: 2-(ethoxyacetyl)-6-methyl-5-[5-(1-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 19.776802
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6762505
• LogD (pH = 7.4): 1.6992528
• Log P: 1.6995547
• 摩尔折射率: 126.4799 cm^3
• 极化性: 40.40113 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.98
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5