N-[(1-{[5-(2-cyanophenyl)furan-2-yl]methyl}pyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 422958
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(oc(cc1)CN1CC(CNC(=O)C)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCC(C1)CNC(=O)C
• InChI: InChI=1S/C19H21N3O2/c1-14(23)21-11-15-8-9-22(12-15)13-17-6-7-19(24-17)18-5-3-2-4-16(18)10-20/h2-7,15H,8-9,11-13H2,1H3,(H,21,23)
• InChIKey: SHONHFOVFOZLDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-(2-cyanophenyl)furan-2-yl]methyl}pyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[5-(2-cyanophenyl)furan-2-yl]methyl}pyrrolidin-3-yl)methyl]acetamide
• 别名: N-[(1-{[5-(2-cyanophenyl)-2-furyl]methyl}pyrrolidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.524193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5757586
• LogD (pH = 7.4): 0.11302945
• Log P: 1.4858251
• 摩尔折射率: 92.6707 cm^3
• 极化性: 36.72264 Å^3
• 极化表面积: 69.27 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.8
• 极化表面积: 69.27 Å^2
• 可自由旋转的化学键: 5