N,N-diethyl-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 351416
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c12ncn(c1c(NC(=O)COC)cc(C(=O)N(CC)CC)c2)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)N(CC)CC
• InChI: InChI=1S/C23H28N4O3/c1-4-26(5-2)23(29)18-13-19-22(20(14-18)25-21(28)15-30-3)27(16-24-19)12-11-17-9-7-6-8-10-17/h6-10,13-14,16H,4-5,11-12,15H2,1-3H3,(H,25,28)
• InChIKey: BBRFFXXKCBWFSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N,N-diethyl-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N,N-diethyl-7-[(methoxyacetyl)amino]-1-(2-phenylethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.525553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.488713
• LogD (pH = 7.4): 2.5703027
• Log P: 2.5715115
• 摩尔折射率: 118.9182 cm^3
• 极化性: 45.379745 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.27
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6