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

• ChemBase编号: 649313
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: c12c(cc(cc1c1ccc(cc1)OCCN1CCCC1)F)CC(O2)CN
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2c1ccc(cc1)OCCN1CCCC1)F
• InChI: InChI=1S/C21H25FN2O2/c22-17-11-16-12-19(14-23)26-21(16)20(13-17)15-3-5-18(6-4-15)25-10-9-24-7-1-2-8-24/h3-6,11,13,19H,1-2,7-10,12,14,23H2
• InChIKey: RKVOYESHTNDEDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-fluoro-7-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• IUPAC传统名: (5-fluoro-7-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• 别名: ({5-fluoro-7-[4-(2-pyrrolidin-1-ylethoxy)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): -2.9578893
• LogD (pH = 7.4): -0.2503359
• Log P: 3.1749444
• 摩尔折射率: 100.8267 cm^3
• 极化性: 40.371174 Å^3
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.3
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 6