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

• ChemBase编号: 348647
• 分子式: C18H21NO2
• 平均质量: 283.36484
• 单一同位素质量: 283.15722892
• SMILES: c1(c2c(cc(c1)C)CC(O2)CN)c1c(cc(cc1)OC)C
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2c1ccc(cc1C)OC)C
• InChI: InChI=1S/C18H21NO2/c1-11-6-13-9-15(10-19)21-18(13)17(7-11)16-5-4-14(20-3)8-12(16)2/h4-8,15H,9-10,19H2,1-3H3
• InChIKey: HPAVDRJMOFVIIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66915226
• LogD (pH = 7.4): 1.7544822
• Log P: 3.634643
• 摩尔折射率: 85.1326 cm^3
• 极化性: 34.29638 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.09
• 极化表面积: 44.48 Å^2
• 可自由旋转的化学键: 3