N'-(3-ethylphenyl)-N-methyl-N-(pyrazin-2-ylmethyl)butanediamide

• ChemBase编号: 519149
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(N(Cc1nccnc1)C)CCC(=O)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)N(Cc1nccnc1)C
• InChI: InChI=1S/C18H22N4O2/c1-3-14-5-4-6-15(11-14)21-17(23)7-8-18(24)22(2)13-16-12-19-9-10-20-16/h4-6,9-12H,3,7-8,13H2,1-2H3,(H,21,23)
• InChIKey: QPIQOXVETWKPGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-ethylphenyl)-N-methyl-N-(pyrazin-2-ylmethyl)butanediamide
• IUPAC传统名: N'-(3-ethylphenyl)-N-methyl-N-(pyrazin-2-ylmethyl)succinamide
• 别名: N'-(3-ethylphenyl)-N-methyl-N-(2-pyrazinylmethyl)succinamide

理论计算性质

JChem

• Acid pKa: 14.184561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0048158
• LogD (pH = 7.4): 1.0048186
• Log P: 1.0048187
• 摩尔折射率: 92.8487 cm^3
• 极化性: 35.18961 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.18
• LOG S: -3.56
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6