N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 538655
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(oc(cc1)CN1CCCC1)C(=O)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N2O4/c22-19(17-6-4-15(25-17)12-21-9-1-2-10-21)20-8-7-14-3-5-16-18(11-14)24-13-23-16/h3-6,11H,1-2,7-10,12-13H2,(H,20,22)
• InChIKey: NFYBJPOZXSOIGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.912136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36101225
• LogD (pH = 7.4): 1.3893836
• Log P: 2.0113719
• 摩尔折射率: 93.5197 cm^3
• 极化性: 35.79427 Å^3
• 极化表面积: 63.94 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: 1
• Log P: 1.97
• LOG S: -3.38
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6