3,5-dichloro-N-[(5-methylpyrazin-2-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 560109
• 分子式: C16H15Cl2N3O2
• 平均质量: 352.2152
• 单一同位素质量: 351.0541321
• SMILES: c1(c(cc(C(=O)NCc2ncc(nc2)C)cc1Cl)Cl)OCC=C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C16H15Cl2N3O2/c1-3-4-23-15-13(17)5-11(6-14(15)18)16(22)21-9-12-8-19-10(2)7-20-12/h3,5-8H,1,4,9H2,2H3,(H,21,22)
• InChIKey: AHCNXKRKGKFWOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N-[(5-methylpyrazin-2-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: 3,5-dichloro-N-[(5-methylpyrazin-2-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide
• 别名: 4-(allyloxy)-3,5-dichloro-N-[(5-methylpyrazin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.127778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.331185
• LogD (pH = 7.4): 2.3312001
• Log P: 2.3312004
• 摩尔折射率: 89.6367 cm^3
• 极化性: 34.37142 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.33
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6