(5-{2-[(dimethylamino)methyl]phenoxy}-2,3-dihydro-1-benzofuran-2-yl)methanamine

• ChemBase编号: 717924
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: O1c2c(cc(Oc3c(CN(C)C)cccc3)cc2)CC1CN
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2)Oc1ccccc1CN(C)C
• InChI: InChI=1S/C18H22N2O2/c1-20(2)12-13-5-3-4-6-17(13)21-15-7-8-18-14(9-15)10-16(11-19)22-18/h3-9,16H,10-12,19H2,1-2H3
• InChIKey: GFHPSQTVYQKNRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{2-[(dimethylamino)methyl]phenoxy}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• IUPAC传统名: (5-{2-[(dimethylamino)methyl]phenoxy}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• 别名: (2-{[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]oxy}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0860765
• LogD (pH = 7.4): -0.22729151
• Log P: 2.5599303
• 摩尔折射率: 88.2343 cm^3
• 极化性: 34.63794 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: 2.33
• LOG S: -2.36
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 5