3-methyl-N-[(3-methylphenyl)methyl]-4-oxo-N-(propan-2-yl)pentanamide

• ChemBase编号: 503082
• 分子式: C17H25NO2
• 平均质量: 275.3859
• 单一同位素质量: 275.18852905
• SMILES: C(=O)(N(Cc1cc(ccc1)C)C(C)C)CC(C(=O)C)C
• Canonical SMILES: CC(=O)C(CC(=O)N(C(C)C)Cc1cccc(c1)C)C
• InChI: InChI=1S/C17H25NO2/c1-12(2)18(17(20)10-14(4)15(5)19)11-16-8-6-7-13(3)9-16/h6-9,12,14H,10-11H2,1-5H3
• InChIKey: MHFGPVVZDUSKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(3-methylphenyl)methyl]-4-oxo-N-(propan-2-yl)pentanamide
• IUPAC传统名: N-isopropyl-3-methyl-N-[(3-methylphenyl)methyl]-4-oxopentanamide
• 别名: N-isopropyl-3-methyl-N-(3-methylbenzyl)-4-oxopentanamide

理论计算性质

JChem

• Acid pKa: 18.99536
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1258156
• LogD (pH = 7.4): 3.1258159
• Log P: 3.1258159
• 摩尔折射率: 82.0994 cm^3
• 极化性: 31.789127 Å^3
• 极化表面积: 37.38 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: 2
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.93
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 6