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

• ChemBase编号: 314128
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(nc(on1)c1occc1)c1c2c(CN(C(=O)NCCCC)CC2)cnc1C
• Canonical SMILES: CCCCNC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1ccco1)C
• InChI: InChI=1S/C20H23N5O3/c1-3-4-8-21-20(26)25-9-7-15-14(12-25)11-22-13(2)17(15)18-23-19(28-24-18)16-6-5-10-27-16/h5-6,10-11H,3-4,7-9,12H2,1-2H3,(H,21,26)
• InChIKey: NMFRNCODMKXCCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.101684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7048938
• LogD (pH = 7.4): 2.7278469
• Log P: 2.728148
• 摩尔折射率: 125.5828 cm^3
• 极化性: 40.108532 Å^3
• 极化表面积: 97.29 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: 1
• Log P: 2.72
• LOG S: -4.3
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 5