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

• ChemBase编号: 320551
• 分子式: C18H16FN3O2
• 平均质量: 325.3369432
• 单一同位素质量: 325.12265499
• SMILES: n1c(noc1C)c1cc(c2cc3c(OC(C3)CN)c(c2)F)ccc1
• Canonical SMILES: NCC1Cc2c(O1)c(F)cc(c2)c1cccc(c1)c1noc(n1)C
• InChI: InChI=1S/C18H16FN3O2/c1-10-21-18(22-24-10)12-4-2-3-11(5-12)13-6-14-7-15(9-20)23-17(14)16(19)8-13/h2-6,8,15H,7,9,20H2,1H3
• InChIKey: JRZGHSMYPLDMHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14426753
• LogD (pH = 7.4): 1.3679806
• Log P: 3.2584286
• 摩尔折射率: 99.2713 cm^3
• 极化性: 34.985504 Å^3
• 极化表面积: 74.17 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.93
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 3