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

• ChemBase编号: 695739
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(nc(c2sc(cc2)COC)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: COCc1ccc(s1)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H18N4O2S/c1-10-15(13-5-6-18-7-11(13)8-19-10)16-20-17(23-21-16)14-4-3-12(24-14)9-22-2/h3-4,8,18H,5-7,9H2,1-2H3
• InChIKey: RBNCPSBYEDLJEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[5-(methoxymethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-{5-[5-(methoxymethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-{5-[5-(methoxymethyl)-2-thienyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.757749
• LogD (pH = 7.4): 0.8026644
• Log P: 2.3484669
• 摩尔折射率: 114.4201 cm^3
• 极化性: 36.164402 Å^3
• 极化表面积: 73.07 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: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.06
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 4