N-ethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 555702
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(C(=O)COc1cnccc1)CC
• Canonical SMILES: CCN(C(=O)COc1cccnc1)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H22N4O2/c1-3-23(18(24)13-25-15-7-5-10-20-12-15)11-9-17-21-16-8-4-6-14(2)19(16)22-17/h4-8,10,12H,3,9,11,13H2,1-2H3,(H,21,22)
• InChIKey: PTHZSPDPDISYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-ethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyridin-3-yloxy)acetamide
• 别名: N-ethyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.314841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.460422
• LogD (pH = 7.4): 1.8984733
• Log P: 1.9074348
• 摩尔折射率: 95.4038 cm^3
• 极化性: 38.040268 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.87
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7