5-(methoxymethyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}furan-2-carboxamide

• ChemBase编号: 444394
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(oc(cc1)COC)C(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C18H22N2O3/c1-22-13-16-7-8-17(23-16)18(21)19-12-14-5-4-6-15(11-14)20-9-2-3-10-20/h4-8,11H,2-3,9-10,12-13H2,1H3,(H,19,21)
• InChIKey: NTODOFDZISBOES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-(3-pyrrolidin-1-ylbenzyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.851641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0484986
• LogD (pH = 7.4): 2.140591
• Log P: 2.141901
• 摩尔折射率: 90.4508 cm^3
• 极化性: 33.618706 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.32
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6