N-ethyl-6-methyl-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 524762
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(nc(on1)C1COCC1)c1c2c(CN(C(=O)NCC)CC2)cnc1C
• Canonical SMILES: CCNC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)C1COCC1)C
• InChI: InChI=1S/C18H23N5O3/c1-3-19-18(24)23-6-4-14-13(9-23)8-20-11(2)15(14)16-21-17(26-22-16)12-5-7-25-10-12/h8,12H,3-7,9-10H2,1-2H3,(H,19,24)
• InChIKey: CSLWANVRLJNIBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-methyl-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: N-ethyl-6-methyl-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: N-ethyl-6-methyl-5-[5-(tetrahydro-3-furanyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.547096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92225975
• LogD (pH = 7.4): 0.9454127
• Log P: 0.94571656
• 摩尔折射率: 107.4017 cm^3
• 极化性: 36.54254 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.16
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 3