2-{4-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]phenyl}-N-ethylacetamide

• ChemBase编号: 612772
• 分子式: C19H21ClN2O2
• 平均质量: 344.83524
• 单一同位素质量: 344.1291556
• SMILES: c12c(cc(cc2Cl)c2ccc(CC(=O)NCC)cc2)CC(O1)CN
• Canonical SMILES: CCNC(=O)Cc1ccc(cc1)c1cc(Cl)c2c(c1)CC(O2)CN
• InChI: InChI=1S/C19H21ClN2O2/c1-2-22-18(23)7-12-3-5-13(6-4-12)14-8-15-9-16(11-21)24-19(15)17(20)10-14/h3-6,8,10,16H,2,7,9,11,21H2,1H3,(H,22,23)
• InChIKey: KODMUNJCYANLSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]phenyl}-N-ethylacetamide
• IUPAC传统名: 2-{4-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]phenyl}-N-ethylacetamide
• 别名: 2-{4-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]phenyl}-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 14.885589
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18468176
• LogD (pH = 7.4): 0.9006649
• Log P: 2.780806
• 摩尔折射率: 96.1669 cm^3
• 极化性: 38.648327 Å^3
• 极化表面积: 64.35 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: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.51
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 5