2-methyl-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-1-benzofuran-5-carboxamide

• ChemBase编号: 627417
• 分子式: C21H18N2O2S
• 平均质量: 362.44482
• 单一同位素质量: 362.10889883
• SMILES: N(C(=O)c1cc2cc(oc2cc1)C)(Cc1cscc1)Cc1cnccc1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C21H18N2O2S/c1-15-9-19-10-18(4-5-20(19)25-15)21(24)23(13-17-6-8-26-14-17)12-16-3-2-7-22-11-16/h2-11,14H,12-13H2,1H3
• InChIKey: PNRPOUBCXSGHIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-1-benzofuran-5-carboxamide
• IUPAC传统名: 2-methyl-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-1-benzofuran-5-carboxamide
• 别名: 2-methyl-N-(3-pyridinylmethyl)-N-(3-thienylmethyl)-1-benzofuran-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5693874
• LogD (pH = 7.4): 3.6406295
• Log P: 3.6416388
• 摩尔折射率: 103.0947 cm^3
• 极化性: 39.916706 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.14
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5