N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-2-methyl-1-benzofuran-5-carboxamide

• ChemBase编号: 526695
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c12cc(oc1ccc(C(=O)NCC1CN(CCC1)CCOC)c2)C
• Canonical SMILES: COCCN1CCCC(C1)CNC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C19H26N2O3/c1-14-10-17-11-16(5-6-18(17)24-14)19(22)20-12-15-4-3-7-21(13-15)8-9-23-2/h5-6,10-11,15H,3-4,7-9,12-13H2,1-2H3,(H,20,22)
• InChIKey: JEHQGHNUSBOUDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-2-methyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-2-methyl-1-benzofuran-5-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-2-methyl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.827947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2026801
• LogD (pH = 7.4): 0.4706523
• Log P: 1.888235
• 摩尔折射率: 95.2377 cm^3
• 极化性: 37.36512 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.86
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6