N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 618595
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c1(C(=O)N(Cc2cnccc2)C(CO)CC)oc2c(c1)cccc2
• Canonical SMILES: CCC(N(C(=O)c1cc2c(o1)cccc2)Cc1cccnc1)CO
• InChI: InChI=1S/C19H20N2O3/c1-2-16(13-22)21(12-14-6-5-9-20-11-14)19(23)18-10-15-7-3-4-8-17(15)24-18/h3-11,16,22H,2,12-13H2,1H3
• InChIKey: YSBCXXVOWXQEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0339088
• LogD (pH = 7.4): 2.1051495
• Log P: 2.106159
• 摩尔折射率: 91.3392 cm^3
• 极化性: 36.0655 Å^3
• 极化表面积: 66.57 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: 2.24
• LOG S: -2.17
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6