N-[(2,3-dimethoxyphenyl)methyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 676154
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(oc(C(=O)NCc2c(c(OC)ccc2)OC)cc1)C(N1CCCCC1)C
• Canonical SMILES: COc1c(CNC(=O)c2ccc(o2)C(N2CCCCC2)C)cccc1OC
• InChI: InChI=1S/C21H28N2O4/c1-15(23-12-5-4-6-13-23)17-10-11-19(27-17)21(24)22-14-16-8-7-9-18(25-2)20(16)26-3/h7-11,15H,4-6,12-14H2,1-3H3,(H,22,24)
• InChIKey: MQOXAGKQWATJHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-(2,3-dimethoxybenzyl)-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.806693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1450559
• LogD (pH = 7.4): 1.9126544
• Log P: 2.6452785
• 摩尔折射率: 104.944 cm^3
• 极化性: 40.192745 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.48
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7