N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 526997
• 分子式: C17H14ClN3O3S
• 平均质量: 375.82936
• 单一同位素质量: 375.04444
• SMILES: c1(nonc1C)C(=O)NCC1Oc2c(cc(c3cscc3)cc2Cl)C1
• Canonical SMILES: Clc1cc(cc2c1OC(C2)CNC(=O)c1nonc1C)c1cscc1
• InChI: InChI=1S/C17H14ClN3O3S/c1-9-15(21-24-20-9)17(22)19-7-13-5-12-4-11(10-2-3-25-8-10)6-14(18)16(12)23-13/h2-4,6,8,13H,5,7H2,1H3,(H,19,22)
• InChIKey: ICRKXQFBOGFSSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.663491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.929045
• LogD (pH = 7.4): 2.9290242
• Log P: 2.9290452
• 摩尔折射率: 95.202 cm^3
• 极化性: 36.663174 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.93
• LOG S: -6.0
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4