N-[4-({[(5-methylpyrazin-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 385299
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(cnc(c1)C)CNC(=O)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H20N4O3/c1-3-16(22)21-13-4-6-15(7-5-13)24-11-17(23)20-10-14-9-18-12(2)8-19-14/h4-9H,3,10-11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: BJTDIHMYJFNQCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[(5-methylpyrazin-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[4-({[(5-methylpyrazin-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-[4-(2-{[(5-methylpyrazin-2-yl)methyl]amino}-2-oxoethoxy)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.517941
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15049267
• LogD (pH = 7.4): 0.15050472
• Log P: 0.15050785
• 摩尔折射率: 89.1827 cm^3
• 极化性: 34.046265 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.98
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 7