N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-1H-1,3-benzodiazole-2-carboxamide

• ChemBase编号: 550543
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1nc2c([nH]1)cccc2)C)c1ccccn1
• InChI: InChI=1S/C17H18N4O2/c1-21(15(11-23-2)14-9-5-6-10-18-14)17(22)16-19-12-7-3-4-8-13(12)20-16/h3-10,15H,11H2,1-2H3,(H,19,20)
• InChIKey: RJIHISAWRLAOAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-1H-1,3-benzodiazole-2-carboxamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-1H-benzimidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.774428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6755724
• LogD (pH = 7.4): 1.6724142
• Log P: 1.6882946
• 摩尔折射率: 86.0398 cm^3
• 极化性: 34.2394 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.34
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5