N-({1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-methylfuran-2-carboxamide

• ChemBase编号: 398525
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(C(=O)NCC2CN(Cc3c(ccc(c3)C)C)CC2)c(cco1)C
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(C1)CNC(=O)c1occc1C)C
• InChI: InChI=1S/C20H26N2O2/c1-14-4-5-15(2)18(10-14)13-22-8-6-17(12-22)11-21-20(23)19-16(3)7-9-24-19/h4-5,7,9-10,17H,6,8,11-13H2,1-3H3,(H,21,23)
• InChIKey: XFJCERRHDZMDOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-methylfuran-2-carboxamide
• IUPAC传统名: N-({1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-methylfuran-2-carboxamide
• 别名: N-{[1-(2,5-dimethylbenzyl)pyrrolidin-3-yl]methyl}-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.556411
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.12949052
• LogD (pH = 7.4): 1.5538731
• Log P: 3.4569411
• 摩尔折射率: 97.7295 cm^3
• 极化性: 36.762325 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: 3.36
• LOG S: -4.45
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5