5-[5-(4-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 666672
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: c1(nc(c2c(cc(cc2)F)OC)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: COc1cc(F)ccc1c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H17FN4O2/c1-10-16(13-5-6-20-8-11(13)9-21-10)17-22-18(25-23-17)14-4-3-12(19)7-15(14)24-2/h3-4,7,9,20H,5-6,8H2,1-2H3
• InChIKey: IZWKMQVNLIQZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(4-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(4-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(4-fluoro-2-methoxyphenyl)-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): -0.4322305
• LogD (pH = 7.4): 1.128089
• Log P: 2.6740785
• 摩尔折射率: 112.8586 cm^3
• 极化性: 35.289955 Å^3
• 极化表面积: 73.07 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: 1
• Log P: 1.62
• LOG S: -2.06
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 3