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

• ChemBase编号: 544588
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)COC)CC
• Canonical SMILES: COCC(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• InChI: InChI=1S/C15H21N3O2/c1-4-18(15(19)10-20-3)8-7-14-16-12-6-5-11(2)9-13(12)17-14/h5-6,9H,4,7-8,10H2,1-3H3,(H,16,17)
• InChIKey: DWRPZQVMRAAGHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.07592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99407226
• LogD (pH = 7.4): 1.4239163
• Log P: 1.4340822
• 摩尔折射率: 78.052 cm^3
• 极化性: 31.196535 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.67
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6