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

• ChemBase编号: 567527
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c([nH]c2c1cccc2)COCC(=O)N(Cc1nccnc1)C
• Canonical SMILES: O=C(N(Cc1cnccn1)C)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H17N5O2/c1-21(9-12-8-17-6-7-18-12)16(22)11-23-10-15-19-13-4-2-3-5-14(13)20-15/h2-8H,9-11H2,1H3,(H,19,20)
• InChIKey: LVJFVNSNLNDAFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -0.30255982
• 摩尔折射率: 83.3394 cm^3
• 极化性: 33.546738 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.186095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3741259
• LogD (pH = 7.4): -0.30360723

Provided by Chembridge

• Log P: 0.26
• LOG S: -3.0
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1