[4-fluoro-7-(4-methoxy-2,5-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 544535
• 分子式: C18H20FNO2
• 平均质量: 301.3553032
• 单一同位素质量: 301.14780711
• SMILES: c12c(c(ccc1c1cc(c(cc1C)OC)C)F)CC(O2)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2F)c1cc(C)c(cc1C)OC
• InChI: InChI=1S/C18H20FNO2/c1-10-7-17(21-3)11(2)6-14(10)13-4-5-16(19)15-8-12(9-20)22-18(13)15/h4-7,12H,8-9,20H2,1-3H3
• InChIKey: VSYDAHAATKLSDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-fluoro-7-(4-methoxy-2,5-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [4-fluoro-7-(4-methoxy-2,5-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[4-fluoro-7-(4-methoxy-2,5-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

Provided by Chembridge

• Log P: 3.3
• LOG S: -3.21
• 极化表面积: 44.48 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 85.349 cm^3
• 极化性: 33.88971 Å^3
• 极化表面积: 44.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8118622
• LogD (pH = 7.4): 1.8972347
• Log P: 3.7773452