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

• ChemBase编号: 856023
• 分子式: C18H16FN3O2
• 平均质量: 325.3369432
• 单一同位素质量: 325.12265499
• SMILES: c1(nnc(o1)C)c1c(c2c3c(cc(c2)F)CC(O3)CN)cccc1
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2c1ccccc1c1nnc(o1)C)F
• InChI: InChI=1S/C18H16FN3O2/c1-10-21-22-18(23-10)15-5-3-2-4-14(15)16-8-12(19)6-11-7-13(9-20)24-17(11)16/h2-6,8,13H,7,9,20H2,1H3
• InChIKey: CLKJDAOYCANIQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-fluoro-7-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-fluoro-7-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({5-fluoro-7-[2-(5-methyl-1,3,4-oxadiazol-2-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): -0.9280427
• LogD (pH = 7.4): 0.15728766
• Log P: 2.0374484
• 摩尔折射率: 99.2713 cm^3
• 极化性: 34.99896 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: 0.73
• LOG S: -1.19
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 3