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

• ChemBase编号: 318748
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(nc(on1)Cc1cscc1)c1c2c(CN(C(=O)CC)CC2)cnc1C
• Canonical SMILES: CCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)Cc1cscc1)C
• InChI: InChI=1S/C19H20N4O2S/c1-3-17(24)23-6-4-15-14(10-23)9-20-12(2)18(15)19-21-16(25-22-19)8-13-5-7-26-11-13/h5,7,9,11H,3-4,6,8,10H2,1-2H3
• InChIKey: FNMFBLRNHBRFPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methyl-5-[5-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}propan-1-one
• IUPAC传统名: 1-{6-methyl-5-[5-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl}propan-1-one
• 别名: 6-methyl-2-propionyl-5-[5-(3-thienylmethyl)-1,2,4-oxadiazol-3-yl]-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): 2.7699955
• LogD (pH = 7.4): 2.793169
• Log P: 2.793473
• 摩尔折射率: 111.5386 cm^3
• 极化性: 38.135403 Å^3
• 极化表面积: 72.12 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: 1.13
• LOG S: -2.85
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4