5-[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(thiophene-3-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 405151
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: c1(nc(on1)COCC)c1c2c(CN(C(=O)c3cscc3)CC2)cnc1C
• Canonical SMILES: CCOCc1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)c1cscc1
• InChI: InChI=1S/C19H20N4O3S/c1-3-25-10-16-21-18(22-26-16)17-12(2)20-8-14-9-23(6-4-15(14)17)19(24)13-5-7-27-11-13/h5,7-8,11H,3-4,6,9-10H2,1-2H3
• InChIKey: SMBGDTBWAVZEBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(thiophene-3-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 5-[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 5-[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(3-thienylcarbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1648676
• LogD (pH = 7.4): 2.187927
• Log P: 2.1882296
• 摩尔折射率: 114.0623 cm^3
• 极化性: 38.7341 Å^3
• 极化表面积: 81.35 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: 0
• Log P: 1.41
• LOG S: -3.21
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5