N-ethyl-2-hydroxy-4-methoxy-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]benzamide

• ChemBase编号: 469313
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)N(CCc2nc3c([nH]2)ccc(c3)C)CC)c(cc(cc1)OC)O
• Canonical SMILES: CCN(C(=O)c1ccc(cc1O)OC)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C20H23N3O3/c1-4-23(20(25)15-7-6-14(26-3)12-18(15)24)10-9-19-21-16-8-5-13(2)11-17(16)22-19/h5-8,11-12,24H,4,9-10H2,1-3H3,(H,21,22)
• InChIKey: OOMCQNVXKPCKIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-hydroxy-4-methoxy-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]benzamide
• IUPAC传统名: N-ethyl-2-hydroxy-4-methoxy-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]benzamide
• 别名: N-ethyl-2-hydroxy-4-methoxy-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.092503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2100282
• LogD (pH = 7.4): 3.5610259
• Log P: 3.6511414
• 摩尔折射率: 100.7132 cm^3
• 极化性: 39.31931 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 2.87
• LOG S: -3.65
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6