N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(2,5-dimethylphenoxy)-N-methylpropanamide

• ChemBase编号: 862570
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)C(Oc1c(ccc(c1)C)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)N(Cc1nc2c([nH]1)cccc2)C)C)C
• InChI: InChI=1S/C20H23N3O2/c1-13-9-10-14(2)18(11-13)25-15(3)20(24)23(4)12-19-21-16-7-5-6-8-17(16)22-19/h5-11,15H,12H2,1-4H3,(H,21,22)
• InChIKey: LMOROHCRPXTHPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(2,5-dimethylphenoxy)-N-methylpropanamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(2,5-dimethylphenoxy)-N-methylpropanamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-2-(2,5-dimethylphenoxy)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.469354
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.488984
• LogD (pH = 7.4): 3.6116054
• Log P: 3.6134722
• 摩尔折射率: 97.6478 cm^3
• 极化性: 38.87457 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 3.69
• LOG S: -4.81
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5