4-[2-(1-hydroxyethyl)-1H-1,3-benzodiazol-5-yl]-N,N-dimethylbenzamide

• ChemBase编号: 612914
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1c([nH]c2c1cc(c1ccc(C(=O)N(C)C)cc1)cc2)C(O)C
• Canonical SMILES: O=C(c1ccc(cc1)c1ccc2c(c1)nc([nH]2)C(O)C)N(C)C
• InChI: InChI=1S/C18H19N3O2/c1-11(22)17-19-15-9-8-14(10-16(15)20-17)12-4-6-13(7-5-12)18(23)21(2)3/h4-11,22H,1-3H3,(H,19,20)
• InChIKey: RORZXXMZFYBTQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-hydroxyethyl)-1H-1,3-benzodiazol-5-yl]-N,N-dimethylbenzamide
• IUPAC传统名: 4-[2-(1-hydroxyethyl)-1H-1,3-benzodiazol-5-yl]-N,N-dimethylbenzamide
• 别名: 4-[2-(1-hydroxyethyl)-1H-benzimidazol-5-yl]-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 11.06229
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0291927
• LogD (pH = 7.4): 2.0785484
• Log P: 2.0793028
• 摩尔折射率: 89.6133 cm^3
• 极化性: 36.444447 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.21
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3