N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 788652
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: c1(c(c(ccc1CN1CC(CNC(=O)c2occc2)CC1)C)F)C
• Canonical SMILES: O=C(c1ccco1)NCC1CCN(C1)Cc1ccc(c(c1C)F)C
• InChI: InChI=1S/C19H23FN2O2/c1-13-5-6-16(14(2)18(13)20)12-22-8-7-15(11-22)10-21-19(23)17-4-3-9-24-17/h3-6,9,15H,7-8,10-12H2,1-2H3,(H,21,23)
• InChIKey: ICCWKIKRMVWHBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)furan-2-carboxamide
• 别名: N-{[1-(3-fluoro-2,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.025758
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.18869105
• LogD (pH = 7.4): 1.9350462
• Log P: 3.0862217
• 摩尔折射率: 92.9047 cm^3
• 极化性: 34.6707 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: 2.95
• LOG S: -4.13
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5