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

• ChemBase编号: 668406
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(oc(cc1)COC)C(=O)NCC1CN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C20H26N2O3/c1-15-5-3-4-6-17(15)13-22-10-9-16(12-22)11-21-20(23)19-8-7-18(25-19)14-24-2/h3-8,16H,9-14H2,1-2H3,(H,21,23)
• InChIKey: QHZOFCFFMPOBBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.873421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0704025
• LogD (pH = 7.4): 0.40794212
• Log P: 2.225876
• 摩尔折射率: 99.0917 cm^3
• 极化性: 37.605556 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: 2.18
• LOG S: -3.56
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7