5-(4-methylphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 592034
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: o1c(C(=O)NCC2CN(CC2)C)ccc1c1ccc(cc1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1ccc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C18H22N2O2/c1-13-3-5-15(6-4-13)16-7-8-17(22-16)18(21)19-11-14-9-10-20(2)12-14/h3-8,14H,9-12H2,1-2H3,(H,19,21)
• InChIKey: MUMZJRDBUNKYCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(4-methylphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]furan-2-carboxamide
• 别名: 5-(4-methylphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.57183
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8975345
• LogD (pH = 7.4): 0.7222625
• Log P: 2.2728517
• 摩尔折射率: 88.0482 cm^3
• 极化性: 34.60969 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: 2.92
• LOG S: -3.87
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4