2-(1H-imidazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 457908
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)Cn1cncc1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)Cn1cncc1
• InChI: InChI=1S/C16H20N4O2/c21-16(12-19-8-7-17-13-19)20(11-15-5-3-9-22-15)10-14-4-1-2-6-18-14/h1-2,4,6-8,13,15H,3,5,9-12H2
• InChIKey: JATBGWGIPIKWLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(imidazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(1H-imidazol-1-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33778748
• LogD (pH = 7.4): 0.14410217
• Log P: 0.2037063
• 摩尔折射率: 81.7979 cm^3
• 极化性: 31.750689 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.45
• LOG S: -0.48
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6