N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 854351
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)Cn1c(=O)nccc1)CC
• Canonical SMILES: CCN(C(=O)Cn1cccnc1=O)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C18H21N5O3/c1-3-22(17(24)12-23-9-4-8-19-18(23)25)10-7-16-20-14-6-5-13(26-2)11-15(14)21-16/h4-6,8-9,11H,3,7,10,12H2,1-2H3,(H,20,21)
• InChIKey: GCAUCNKPPWYLJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.13871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24109316
• LogD (pH = 7.4): 0.20487663
• Log P: 0.21570963
• 摩尔折射率: 96.437 cm^3
• 极化性: 37.754047 Å^3
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.63
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 7