N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-4-hydroxy-3-methoxybenzamide

• ChemBase编号: 494215
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: C(=O)(c1cc(c(cc1)O)OC)NCC1CN(Cc2occc2)CC1
• Canonical SMILES: COc1cc(ccc1O)C(=O)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H22N2O4/c1-23-17-9-14(4-5-16(17)21)18(22)19-10-13-6-7-20(11-13)12-15-3-2-8-24-15/h2-5,8-9,13,21H,6-7,10-12H2,1H3,(H,19,22)
• InChIKey: GVYQTVQCCWNHLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-4-hydroxy-3-methoxybenzamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-4-hydroxy-3-methoxybenzamide
• 别名: N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}-4-hydroxy-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 9.078896
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3844724
• LogD (pH = 7.4): 0.36245963
• Log P: 1.0360872
• 摩尔折射率: 91.05 cm^3
• 极化性: 34.605953 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.41
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6