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

• ChemBase编号: 380932
• 分子式: C20H23FN2O
• 平均质量: 326.4078232
• 单一同位素质量: 326.17944159
• SMILES: c12c(cc(cc1c1ccc(CN3CCCC3)cc1)F)CC(O2)CN
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C20H23FN2O/c21-17-9-16-10-18(12-22)24-20(16)19(11-17)15-5-3-14(4-6-15)13-23-7-1-2-8-23/h3-6,9,11,18H,1-2,7-8,10,12-13,22H2
• InChIKey: IUICIQWPVCGMAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1124227
• LogD (pH = 7.4): -0.79922646
• Log P: 3.2553678
• 摩尔折射率: 94.8871 cm^3
• 极化性: 37.867897 Å^3
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.83
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 4