N-[7-(4-ethylpiperazine-1-carbonyl)-1-(2-phenylethyl)-1H-1,3-benzodiazol-5-yl]-2-methoxyacetamide

• ChemBase编号: 353978
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c1(C(=O)N2CCN(CC2)CC)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCN(CC1)CC)CCc1ccccc1
• InChI: InChI=1S/C25H31N5O3/c1-3-28-11-13-29(14-12-28)25(32)21-15-20(27-23(31)17-33-2)16-22-24(21)30(18-26-22)10-9-19-7-5-4-6-8-19/h4-8,15-16,18H,3,9-14,17H2,1-2H3,(H,27,31)
• InChIKey: XQSQZJUWKIHWCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7-(4-ethylpiperazine-1-carbonyl)-1-(2-phenylethyl)-1H-1,3-benzodiazol-5-yl]-2-methoxyacetamide
• IUPAC传统名: N-[7-(4-ethylpiperazine-1-carbonyl)-1-(2-phenylethyl)-1,3-benzodiazol-5-yl]-2-methoxyacetamide
• 别名: N-[7-[(4-ethyl-1-piperazinyl)carbonyl]-1-(2-phenylethyl)-1H-benzimidazol-5-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.37425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30175096
• LogD (pH = 7.4): 1.8503321
• Log P: 2.0618231
• 摩尔折射率: 130.2197 cm^3
• 极化性: 49.86156 Å^3
• 极化表面积: 79.7 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: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.56
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6