2-(1H-1,3-benzodiazol-2-ylmethoxy)-N-methyl-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 438230
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n1c([nH]c2c1cccc2)COCC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H20N4O2/c1-25(12-15-6-4-10-17-16(15)7-5-11-22-17)21(26)14-27-13-20-23-18-8-2-3-9-19(18)24-20/h2-11H,12-14H2,1H3,(H,23,24)
• InChIKey: GJICUIZKIZBAID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• 别名: 2-(1H-benzimidazol-2-ylmethoxy)-N-methyl-N-(5-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.186095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1193197
• LogD (pH = 7.4): 2.2076876
• Log P: 2.2089677
• 摩尔折射率: 102.0967 cm^3
• 极化性: 41.99645 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 2.62
• LOG S: -5.17
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6