N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 735022
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)CN1C(=O)OCC1
• Canonical SMILES: O=C(CN1CCOC1=O)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C15H18N4O3/c1-18-12-5-3-2-4-11(12)17-13(18)6-7-16-14(20)10-19-8-9-22-15(19)21/h2-5H,6-10H2,1H3,(H,16,20)
• InChIKey: JXJJQXSNUZLHEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.305375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12890129
• LogD (pH = 7.4): 0.3013722
• Log P: 0.3041333
• 摩尔折射率: 79.1636 cm^3
• 极化性: 31.6873 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.03
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5