5-ethoxy-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1-benzofuran-3-carboxamide

• ChemBase编号: 438879
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(c(oc2c1cc(cc2)OCC)C)C(=O)NCC1CN(CCC1)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C(=O)NCC1CCCN(C1)C)c(o2)C
• InChI: InChI=1S/C19H26N2O3/c1-4-23-15-7-8-17-16(10-15)18(13(2)24-17)19(22)20-11-14-6-5-9-21(3)12-14/h7-8,10,14H,4-6,9,11-12H2,1-3H3,(H,20,22)
• InChIKey: UTUHXHAGGLCJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethoxy-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1-benzofuran-3-carboxamide
• IUPAC传统名: 5-ethoxy-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1-benzofuran-3-carboxamide
• 别名: 5-ethoxy-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.243419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9939077
• LogD (pH = 7.4): 0.65663815
• Log P: 2.1343472
• 摩尔折射率: 95.406 cm^3
• 极化性: 37.355053 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.21
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5