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

• ChemBase编号: 447095
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c12c(c3cc(C(=O)NCC)ccc3)cc(cc1CC(O2)CN)C
• Canonical SMILES: CCNC(=O)c1cccc(c1)c1cc(C)cc2c1OC(C2)CN
• InChI: InChI=1S/C19H22N2O2/c1-3-21-19(22)14-6-4-5-13(9-14)17-8-12(2)7-15-10-16(11-20)23-18(15)17/h4-9,16H,3,10-11,20H2,1-2H3,(H,21,22)
• InChIKey: WXKRFVAGYVOBLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.033299
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2554737
• LogD (pH = 7.4): 0.82985646
• Log P: 2.7100174
• 摩尔折射率: 92.3519 cm^3
• 极化性: 36.503048 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: 2.22
• LOG S: -3.36
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 4