{5-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 672325
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: c1(c(cc(cc1F)Oc1cc2c(OC(C2)CN)cc1)F)CN1CCCC1
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2)Oc1cc(F)c(c(c1)F)CN1CCCC1
• InChI: InChI=1S/C20H22F2N2O2/c21-18-9-15(10-19(22)17(18)12-24-5-1-2-6-24)25-14-3-4-20-13(7-14)8-16(11-23)26-20/h3-4,7,9-10,16H,1-2,5-6,8,11-12,23H2
• InChIKey: PYIRBEGRMIDDCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({5-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-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): -1.2935156
• LogD (pH = 7.4): 1.2034855
• Log P: 3.2511315
• 摩尔折射率: 96.2081 cm^3
• 极化性: 36.908394 Å^3
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.34
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 5