5-methoxy-N-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 326590
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: c1(C(=O)N(CCN2CCC(CC2)C)C)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N(CCN1CCC(CC1)C)C
• InChI: InChI=1S/C15H24N2O3/c1-12-6-8-17(9-7-12)11-10-16(2)15(18)13-4-5-14(19-3)20-13/h4-5,12H,6-11H2,1-3H3
• InChIKey: YOTBXHSXYYFDCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-methoxy-N-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: 5-methoxy-N-methyl-N-[2-(4-methyl-1-piperidinyl)ethyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2473768
• LogD (pH = 7.4): 0.52645755
• Log P: 1.4191344
• 摩尔折射率: 77.7469 cm^3
• 极化性: 29.940884 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -0.94
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4