N-methyl-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}furan-2-carboxamide

• ChemBase编号: 614045
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: o1c(C(=O)NC)ccc1c1cc(C(N2CCCC2)C)ccc1
• Canonical SMILES: CNC(=O)c1ccc(o1)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C18H22N2O2/c1-13(20-10-3-4-11-20)14-6-5-7-15(12-14)16-8-9-17(22-16)18(21)19-2/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,19,21)
• InChIKey: HIXLBXWWBFZEBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}furan-2-carboxamide
• IUPAC传统名: N-methyl-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}furan-2-carboxamide
• 别名: N-methyl-5-[3-(1-pyrrolidin-1-ylethyl)phenyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.4574175
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.9188739
• LogD (pH = 7.4): 0.44062427
• Log P: 2.4388046
• 摩尔折射率: 87.9402 cm^3
• 极化性: 34.685013 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.86
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4