2-(2,4-dimethoxyphenyl)-N-ethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase编号: 352645
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(C(=O)Cc1c(cc(cc1)OC)OC)CC
• Canonical SMILES: CCN(C(=O)Cc1ccc(cc1OC)OC)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H27N3O3/c1-5-25(12-11-20-23-18-8-6-7-15(2)22(18)24-20)21(26)13-16-9-10-17(27-3)14-19(16)28-4/h6-10,14H,5,11-13H2,1-4H3,(H,23,24)
• InChIKey: ZYMYHPBXUNOMJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.314864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.745848
• LogD (pH = 7.4): 3.1191478
• Log P: 3.1272008
• 摩尔折射率: 109.2469 cm^3
• 极化性: 43.296944 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.79
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8