N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 385595
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: c1(C(=O)NC(c2cc(c(cc2)OCC)F)C)oc(cc1)CN1CCCC1
• Canonical SMILES: CCOc1ccc(cc1F)C(NC(=O)c1ccc(o1)CN1CCCC1)C
• InChI: InChI=1S/C20H25FN2O3/c1-3-25-18-8-6-15(12-17(18)21)14(2)22-20(24)19-9-7-16(26-19)13-23-10-4-5-11-23/h6-9,12,14H,3-5,10-11,13H2,1-2H3,(H,22,24)
• InChIKey: CMBQLZWSVACZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.994674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4863143
• LogD (pH = 7.4): 2.2365685
• Log P: 2.8578908
• 摩尔折射率: 98.8448 cm^3
• 极化性: 37.349937 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: 2.97
• LOG S: -4.36
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7