{7-fluoro-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 525681
• 分子式: C17H15FN4O2
• 平均质量: 326.3250032
• 单一同位素质量: 326.11790396
• SMILES: n1c(onc1C)c1cc(c2cc3c(OC(C3)CN)c(c2)F)ncc1
• Canonical SMILES: NCC1Cc2c(O1)c(F)cc(c2)c1nccc(c1)c1onc(n1)C
• InChI: InChI=1S/C17H15FN4O2/c1-9-21-17(24-22-9)10-2-3-20-15(7-10)11-4-12-5-13(8-19)23-16(12)14(18)6-11/h2-4,6-7,13H,5,8,19H2,1H3
• InChIKey: DYBFIXUZKHJGOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {7-fluoro-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {7-fluoro-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({7-fluoro-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7024521
• LogD (pH = 7.4): 0.52132577
• Log P: 2.4117746
• 摩尔折射率: 96.6166 cm^3
• 极化性: 34.107384 Å^3
• 极化表面积: 87.06 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: 1.33
• LOG S: -1.71
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 3