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

• ChemBase编号: 701838
• 分子式: C21H18N2O2S
• 平均质量: 362.44482
• 单一同位素质量: 362.10889883
• SMILES: c1(oc2c(c1)cccc2C)C(=O)N(Cc1cscc1)Cc1cnccc1
• Canonical SMILES: O=C(c1cc2c(o1)c(C)ccc2)N(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C21H18N2O2S/c1-15-4-2-6-18-10-19(25-20(15)18)21(24)23(13-17-7-9-26-14-17)12-16-5-3-8-22-11-16/h2-11,14H,12-13H2,1H3
• InChIKey: PRJCUYULHXUTJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-methyl-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 7-methyl-N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8032496
• LogD (pH = 7.4): 3.8744907
• Log P: 3.8755
• 摩尔折射率: 102.8637 cm^3
• 极化性: 39.9274 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: 2.67
• LOG S: -2.82
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5