N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2-dimethyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 718392
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)c1cc2nc([nH]c2cc1)C
• Canonical SMILES: COCC(N(C(=O)c1ccc2c(c1)nc([nH]2)C)C)c1ccccn1
• InChI: InChI=1S/C18H20N4O2/c1-12-20-14-8-7-13(10-16(14)21-12)18(23)22(2)17(11-24-3)15-6-4-5-9-19-15/h4-10,17H,11H2,1-3H3,(H,20,21)
• InChIKey: DXQUVWMGYRRXLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2-dimethyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2-dimethyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N,2-dimethyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.199805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1420414
• LogD (pH = 7.4): 1.4285672
• Log P: 1.4338145
• 摩尔折射率: 91.0033 cm^3
• 极化性: 35.990273 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: 0.2
• LOG S: -1.75
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5