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

• ChemBase编号: 735441
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(oc(cc1)C(N1CCCCC1)C)C(=O)N(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)C(N1CCCCC1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N2O4/c1-15(23-10-4-3-5-11-23)17-8-9-19(27-17)21(24)22(2)13-16-6-7-18-20(12-16)26-14-25-18/h6-9,12,15H,3-5,10-11,13-14H2,1-2H3
• InChIKey: QMDFQRMRGUTCES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3096887
• LogD (pH = 7.4): 2.077063
• Log P: 2.8075304
• 摩尔折射率: 102.6812 cm^3
• 极化性: 39.465675 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.35
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5