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

• ChemBase编号: 647882
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(nc(on1)c1sccc1)c1c2c(CN(C(=O)NCCC)CC2)cnc1C
• Canonical SMILES: CCCNC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1cccs1)C
• InChI: InChI=1S/C19H21N5O2S/c1-3-7-20-19(25)24-8-6-14-13(11-24)10-21-12(2)16(14)17-22-18(26-23-17)15-5-4-9-27-15/h4-5,9-10H,3,6-8,11H2,1-2H3,(H,20,25)
• InChIKey: CUMFJRXBTYZBRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.047488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.868646
• LogD (pH = 7.4): 2.8916419
• Log P: 2.8919435
• 摩尔折射率: 125.4808 cm^3
• 极化性: 40.061737 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 2.78
• LOG S: -4.37
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4