N-[2-(4-chlorophenoxy)ethyl]-N-ethyl-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 525458
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)N(CCOc1ccc(Cl)cc1)CC)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N(CCOc1ccc(cc1)Cl)CC
• InChI: InChI=1S/C20H22ClN3O3/c1-2-23(10-12-27-17-6-4-16(21)5-7-17)20(26)15-3-8-19-18(13-15)22-14-24(19)9-11-25/h3-8,13-14,25H,2,9-12H2,1H3
• InChIKey: UJXSTKFSRCSNNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenoxy)ethyl]-N-ethyl-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenoxy)ethyl]-N-ethyl-1-(2-hydroxyethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(4-chlorophenoxy)ethyl]-N-ethyl-1-(2-hydroxyethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.456239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6314824
• LogD (pH = 7.4): 2.6950803
• Log P: 2.6959727
• 摩尔折射率: 105.1349 cm^3
• 极化性: 41.197033 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.05
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8