1-{5-[6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 391856
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: c1(nc(on1)C)c1c2c(CN(C(=O)c3sc(cc3)C(=O)C)CC2)cnc1C
• Canonical SMILES: Cc1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C19H18N4O3S/c1-10-17(18-21-12(3)26-22-18)14-6-7-23(9-13(14)8-20-10)19(25)16-5-4-15(27-16)11(2)24/h4-5,8H,6-7,9H2,1-3H3
• InChIKey: BRPKCOIEDLHKOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.685509
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8631197
• LogD (pH = 7.4): 1.886316
• Log P: 1.8866204
• 摩尔折射率: 112.8313 cm^3
• 极化性: 38.05107 Å^3
• 极化表面积: 89.19 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: 0
• Log P: 1.25
• LOG S: -3.06
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 3