N,N-diethyl-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-5-yl]benzamide

• ChemBase编号: 755139
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1c([nH]c2c1cc(c1cc(C(=O)N(CC)CC)ccc1)cc2)CO
• Canonical SMILES: CCN(C(=O)c1cccc(c1)c1ccc2c(c1)nc([nH]2)CO)CC
• InChI: InChI=1S/C19H21N3O2/c1-3-22(4-2)19(24)15-7-5-6-13(10-15)14-8-9-16-17(11-14)21-18(12-23)20-16/h5-11,23H,3-4,12H2,1-2H3,(H,20,21)
• InChIKey: AAEGEHLJORYXRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-5-yl]benzamide
• IUPAC传统名: N,N-diethyl-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-5-yl]benzamide
• 别名: N,N-diethyl-3-[2-(hydroxymethyl)-1H-benzimidazol-5-yl]benzamide

理论计算性质

JChem

• Acid pKa: 11.153256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1657488
• LogD (pH = 7.4): 2.2232964
• Log P: 2.2241545
• 摩尔折射率: 94.6166 cm^3
• 极化性: 38.29083 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.02
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5