5-ethoxy-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)furan-2-carboxamide

• ChemBase编号: 824051
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C(=O)(c1oc(cc1)OCC)N(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CCOc1ccc(o1)C(=O)N(C1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C21H28N2O3/c1-3-25-20-10-9-19(26-20)21(24)23(18-12-14-22(2)15-13-18)16-11-17-7-5-4-6-8-17/h4-10,18H,3,11-16H2,1-2H3
• InChIKey: GZQJGLWXWSPJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethoxy-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethoxy-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)furan-2-carboxamide
• 别名: 5-ethoxy-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.10117085
• LogD (pH = 7.4): 1.6672006
• Log P: 2.659853
• 摩尔折射率: 102.6045 cm^3
• 极化性: 39.51783 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.95
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7