6-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 385496
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(nc(N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)cnc1)C(=O)N(C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)c1cncc(n1)C(=O)N(C)C
• InChI: InChI=1S/C22H24N4O3/c1-25(2)22(27)19-12-23-13-21(24-19)26-8-9-29-20(14-26)17-5-4-16-11-18(28-3)7-6-15(16)10-17/h4-7,10-13,20H,8-9,14H2,1-3H3
• InChIKey: IVYOHLFWCUESPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]-N,N-dimethylpyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3217895
• LogD (pH = 7.4): 2.3217902
• Log P: 2.3217902
• 摩尔折射率: 111.2568 cm^3
• 极化性: 43.132225 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.98
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4