2-methyl-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-benzofuran-5-carboxamide

• ChemBase编号: 507137
• 分子式: C18H15N3O3S
• 平均质量: 353.395
• 单一同位素质量: 353.08341236
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)c1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C18H15N3O3S/c1-11-7-13-8-12(4-5-15(13)23-11)18(22)19-10-16-20-17(24-21-16)9-14-3-2-6-25-14/h2-8H,9-10H2,1H3,(H,19,22)
• InChIKey: XBSBMSWEGXUTAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-benzofuran-5-carboxamide
• IUPAC传统名: 2-methyl-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-benzofuran-5-carboxamide
• 别名: 2-methyl-N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.392141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3601284
• LogD (pH = 7.4): 3.3601284
• Log P: 3.3601284
• 摩尔折射率: 94.8158 cm^3
• 极化性: 35.87677 Å^3
• 极化表面积: 81.16 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.27
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5