4-{[2-(hydroxymethyl)-1H-1,3-benzodiazol-5-yl]formamido}-N,4-dimethylpentanamide

• ChemBase编号: 687298
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1c([nH]c2c1cc(C(=O)NC(CCC(=O)NC)(C)C)cc2)CO
• Canonical SMILES: CNC(=O)CCC(NC(=O)c1ccc2c(c1)nc([nH]2)CO)(C)C
• InChI: InChI=1S/C16H22N4O3/c1-16(2,7-6-14(22)17-3)20-15(23)10-4-5-11-12(8-10)19-13(9-21)18-11/h4-5,8,21H,6-7,9H2,1-3H3,(H,17,22)(H,18,19)(H,20,23)
• InChIKey: MGNLERBINZAUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(hydroxymethyl)-1H-1,3-benzodiazol-5-yl]formamido}-N,4-dimethylpentanamide
• IUPAC传统名: 4-{[2-(hydroxymethyl)-1H-1,3-benzodiazol-5-yl]formamido}-N,4-dimethylpentanamide
• 别名: N-[1,1-dimethyl-4-(methylamino)-4-oxobutyl]-2-(hydroxymethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.702037
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.2546662
• LogD (pH = 7.4): -0.2431619
• Log P: -0.24282056
• 摩尔折射率: 86.4014 cm^3
• 极化性: 34.042595 Å^3
• 极化表面积: 107.11 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: 4
• Log P: -0.73
• LOG S: -2.21
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 6