N-(2,3-dihydro-1-benzofuran-3-yl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 321865
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(=O)(NC1c2c(OC1)cccc2)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NC1COc2c1cccc2
• InChI: InChI=1S/C22H26N2O4/c1-24-11-9-16(10-12-24)28-20-8-7-15(13-21(20)26-2)22(25)23-18-14-27-19-6-4-3-5-17(18)19/h3-8,13,16,18H,9-12,14H2,1-2H3,(H,23,25)
• InChIKey: OEGDPPCDITUYOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-3-yl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-3-yl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: N-(2,3-dihydro-1-benzofuran-3-yl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.680467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6160185
• LogD (pH = 7.4): 1.143543
• Log P: 2.2140698
• 摩尔折射率: 107.1876 cm^3
• 极化性: 41.42433 Å^3
• 极化表面积: 60.03 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: 1
• Log P: 2.28
• LOG S: -3.94
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5