2-{4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]phenyl}-2-methylpropanamide

• ChemBase编号: 393475
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c12OC(Cc2cccc1c1ccc(C(C(=O)N)(C)C)cc1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)C(C(=O)N)(C)C
• InChI: InChI=1S/C19H22N2O2/c1-19(2,18(21)22)14-8-6-12(7-9-14)16-5-3-4-13-10-15(11-20)23-17(13)16/h3-9,15H,10-11,20H2,1-2H3,(H2,21,22)
• InChIKey: GCCGXPMCUWXCLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]phenyl}-2-methylpropanamide
• IUPAC传统名: 2-{4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]phenyl}-2-methylpropanamide
• 别名: 2-{4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]phenyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 16.034649
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.27021298
• LogD (pH = 7.4): 0.81511706
• Log P: 2.695278
• 摩尔折射率: 90.7923 cm^3
• 极化性: 36.80446 Å^3
• 极化表面积: 78.34 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: 2
• Log P: 1.51
• LOG S: -2.75
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 4