N-(2-methoxyethyl)-5-(4-methoxyphenyl)-N-(1-methylpiperidin-4-yl)furan-2-carboxamide

• ChemBase编号: 735870
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(C(=O)N(C2CCN(CC2)C)CCOC)oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COCCN(C(=O)c1ccc(o1)c1ccc(cc1)OC)C1CCN(CC1)C
• InChI: InChI=1S/C21H28N2O4/c1-22-12-10-17(11-13-22)23(14-15-25-2)21(24)20-9-8-19(27-20)16-4-6-18(26-3)7-5-16/h4-9,17H,10-15H2,1-3H3
• InChIKey: PIFGCTSJLJGQNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.73
• LOG S: -4.25
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 105.2922 cm^3
• 极化性: 41.562164 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0416384
• LogD (pH = 7.4): 0.72658885
• Log P: 1.7208707