6-[3-(1-methoxyethyl)phenyl]-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 649372
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(nc(c2cc(C(OC)C)ccc2)cnc1)C(=O)N(C)C
• Canonical SMILES: COC(c1cccc(c1)c1cncc(n1)C(=O)N(C)C)C
• InChI: InChI=1S/C16H19N3O2/c1-11(21-4)12-6-5-7-13(8-12)14-9-17-10-15(18-14)16(20)19(2)3/h5-11H,1-4H3
• InChIKey: CRLSXHTZOGHHLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(1-methoxyethyl)phenyl]-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-[3-(1-methoxyethyl)phenyl]-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-[3-(1-methoxyethyl)phenyl]-N,N-dimethylpyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.547171
• LogD (pH = 7.4): 1.5471711
• Log P: 1.5471711
• 摩尔折射率: 80.9941 cm^3
• 极化性: 32.224487 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.19
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4