2-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-N-ethylbenzamide

• ChemBase编号: 819592
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(c2c(cc(c1)C)CC(O2)CN)c1c(C(=O)NCC)cccc1
• Canonical SMILES: CCNC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CN
• InChI: InChI=1S/C19H22N2O2/c1-3-21-19(22)16-7-5-4-6-15(16)17-9-12(2)8-13-10-14(11-20)23-18(13)17/h4-9,14H,3,10-11,20H2,1-2H3,(H,21,22)
• InChIKey: CRDOBSSSFJNQES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-N-ethylbenzamide
• IUPAC传统名: 2-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-N-ethylbenzamide
• 别名: 2-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-N-ethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.372948
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.25547367
• LogD (pH = 7.4): 0.8298564
• Log P: 2.7100174
• 摩尔折射率: 92.3519 cm^3
• 极化性: 36.50707 Å^3
• 极化表面积: 64.35 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: 1.92
• LOG S: -3.1
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 4