N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 404842
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: n1(c(=O)cccc1)CC(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)Cn1ccccc1=O)Cc1nccn1C
• InChI: InChI=1S/C14H18N4O3/c1-16-7-5-15-12(16)10-18(8-9-19)14(21)11-17-6-3-2-4-13(17)20/h2-7,19H,8-11H2,1H3
• InChIKey: VRIYTFRSSBTXBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.480525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9770192
• LogD (pH = 7.4): -1.4459944
• Log P: -1.4283257
• 摩尔折射率: 78.7256 cm^3
• 极化性: 29.197077 Å^3
• 极化表面积: 78.67 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: 1
• Log P: -0.9
• LOG S: -1.86
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 6