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

• ChemBase编号: 354710
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: o1c(C(=O)NCC2CN(CC2)C)ccc1c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)NCC1CCN(C1)C
• InChI: InChI=1S/C18H22N2O3/c1-20-9-8-13(12-20)11-19-18(21)17-7-6-16(23-17)14-4-3-5-15(10-14)22-2/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,19,21)
• InChIKey: IKXSALWXSZYDME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.538923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5677099
• LogD (pH = 7.4): 0.052821994
• Log P: 1.601759
• 摩尔折射率: 89.4702 cm^3
• 极化性: 35.350338 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.39
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5