N'-(3-ethylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]butanediamide

• ChemBase编号: 473987
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(cnc(c1)C)CNC(=O)CCC(=O)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C18H22N4O2/c1-3-14-5-4-6-15(9-14)22-18(24)8-7-17(23)21-12-16-11-19-13(2)10-20-16/h4-6,9-11H,3,7-8,12H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: OFVKWWXKYFCJDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-ethylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]butanediamide
• IUPAC传统名: N'-(3-ethylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]succinamide
• 别名: N-(3-ethylphenyl)-N'-[(5-methylpyrazin-2-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 14.117735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9124976
• LogD (pH = 7.4): 0.9125125
• Log P: 0.9125128
• 摩尔折射率: 92.5435 cm^3
• 极化性: 35.11428 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.83
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7