N-(2-methylphenyl)-N'-[2-(pyridin-4-ylformamido)ethyl]propanediamide

• ChemBase编号: 729419
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: C(=O)(Nc1c(C)cccc1)CC(=O)NCCNC(=O)c1ccncc1
• Canonical SMILES: O=C(CC(=O)Nc1ccccc1C)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C18H20N4O3/c1-13-4-2-3-5-15(13)22-17(24)12-16(23)20-10-11-21-18(25)14-6-8-19-9-7-14/h2-9H,10-12H2,1H3,(H,20,23)(H,21,25)(H,22,24)
• InChIKey: ONXSJOXRFRGSKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-N'-[2-(pyridin-4-ylformamido)ethyl]propanediamide
• IUPAC传统名: N-(2-methylphenyl)-N'-[2-(pyridin-4-ylformamido)ethyl]propanediamide
• 别名: N-[2-(isonicotinoylamino)ethyl]-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.137667
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.68855345
• LogD (pH = 7.4): 0.6916637
• Log P: 0.6917043
• 摩尔折射率: 94.9324 cm^3
• 极化性: 35.26015 Å^3
• 极化表面积: 100.19 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: 3
• Log P: 0.65
• LOG S: -2.24
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 7