2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide

• ChemBase编号: 445985
• 分子式: C18H23ClN2O2
• 平均质量: 334.84042
• 单一同位素质量: 334.14480567
• SMILES: c1(c2c(oc1)cc(c(c2)Cl)C)CC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)Cc1coc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C18H23ClN2O2/c1-3-21-6-4-5-14(21)10-20-18(22)8-13-11-23-17-7-12(2)16(19)9-15(13)17/h7,9,11,14H,3-6,8,10H2,1-2H3,(H,20,22)
• InChIKey: FQZAYLLIESGHNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide
• 别名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.901458
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.06755531
• LogD (pH = 7.4): 1.7480532
• Log P: 3.145334
• 摩尔折射率: 92.7505 cm^3
• 极化性: 36.906906 Å^3
• 极化表面积: 45.48 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: 1
• Log P: 3.02
• LOG S: -4.22
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5