3-methoxy-N-[2-(5-methylfuran-2-yl)ethyl]-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 522507
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C)cc1)OC)NCCc1oc(cc1)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C21H28N2O4/c1-15-4-6-17(26-15)8-11-22-21(24)16-5-7-19(20(14-16)25-3)27-18-9-12-23(2)13-10-18/h4-7,14,18H,8-13H2,1-3H3,(H,22,24)
• InChIKey: SKJSWLNJJOQKIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-[2-(5-methylfuran-2-yl)ethyl]-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-methoxy-N-[2-(5-methylfuran-2-yl)ethyl]-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: 3-methoxy-N-[2-(5-methyl-2-furyl)ethyl]-4-[(1-methylpiperidin-4-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.699481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0270799
• LogD (pH = 7.4): 0.73244023
• Log P: 1.8032666
• 摩尔折射率: 105.4292 cm^3
• 极化性: 40.11506 Å^3
• 极化表面积: 63.94 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.12
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7