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

• ChemBase编号: 464961
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: c1(cc(oc1CC)C(=O)NCc1c(ccc(c1)F)C)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C20H25FN2O2/c1-3-18-16(13-23-8-4-5-9-23)11-19(25-18)20(24)22-12-15-10-17(21)7-6-14(15)2/h6-7,10-11H,3-5,8-9,12-13H2,1-2H3,(H,22,24)
• InChIKey: RZDYMQMQLQEFJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.201946
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.97486323
• LogD (pH = 7.4): 2.7479315
• Log P: 3.5576832
• 摩尔折射率: 98.0516 cm^3
• 极化性: 36.50045 Å^3
• 极化表面积: 45.48 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: 4.04
• LOG S: -5.16
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6