5-ethyl-N-[(2-methoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 591752
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(cc(oc1CC)C(=O)NCc1c(OC)cccc1)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCc1ccccc1OC
• InChI: InChI=1S/C20H26N2O3/c1-3-17-16(14-22-10-6-7-11-22)12-19(25-17)20(23)21-13-15-8-4-5-9-18(15)24-2/h4-5,8-9,12H,3,6-7,10-11,13-14H2,1-2H3,(H,21,23)
• InChIKey: WRYJIDOAKGYRAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(2-methoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-[(2-methoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-N-(2-methoxybenzyl)-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.168638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16107494
• LogD (pH = 7.4): 1.9341428
• Log P: 2.7438886
• 摩尔折射率: 99.2572 cm^3
• 极化性: 37.589966 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.58
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7