N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]oxolane-3-carboxamide

• ChemBase编号: 822869
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)C1COCC1)CC
• Canonical SMILES: CCN(C(=O)C1COCC1)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C17H23N3O3/c1-3-20(17(21)12-7-9-23-11-12)8-6-16-18-14-5-4-13(22-2)10-15(14)19-16/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,18,19)
• InChIKey: FIBIYKVIZYOCHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]oxolane-3-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]oxolane-3-carboxamide
• 别名: N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.138744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61265284
• LogD (pH = 7.4): 1.0586226
• Log P: 1.0694556
• 摩尔折射率: 87.0163 cm^3
• 极化性: 34.90203 Å^3
• 极化表面积: 67.45 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: 1.56
• LOG S: -2.85
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6