N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(pyrazin-2-yl)acetamide

• ChemBase编号: 381299
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: O1c2c(CC(C1)CNC(=O)Cc1nccnc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)Cc1cnccn1
• InChI: InChI=1S/C17H19N3O3/c1-22-15-4-2-3-13-7-12(11-23-17(13)15)9-20-16(21)8-14-10-18-5-6-19-14/h2-6,10,12H,7-9,11H2,1H3,(H,20,21)
• InChIKey: UDUJNTNOBHBKHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(pyrazin-2-yl)acetamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(pyrazin-2-yl)acetamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.841423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.609018
• LogD (pH = 7.4): 0.6090214
• Log P: 0.6090215
• 摩尔折射率: 84.3339 cm^3
• 极化性: 32.86399 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -2.98
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5