N,4-dimethyl-4-({[4-methyl-3-(propan-2-yl)phenyl]carbamoyl}amino)pentanamide

• ChemBase编号: 537702
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C(=O)(NC(CCC(=O)NC)(C)C)Nc1cc(c(cc1)C)C(C)C
• Canonical SMILES: CNC(=O)CCC(NC(=O)Nc1ccc(c(c1)C(C)C)C)(C)C
• InChI: InChI=1S/C18H29N3O2/c1-12(2)15-11-14(8-7-13(15)3)20-17(23)21-18(4,5)10-9-16(22)19-6/h7-8,11-12H,9-10H2,1-6H3,(H,19,22)(H2,20,21,23)
• InChIKey: CXNMNQRGXVXPDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-4-({[4-methyl-3-(propan-2-yl)phenyl]carbamoyl}amino)pentanamide
• IUPAC传统名: 4-{[(3-isopropyl-4-methylphenyl)carbamoyl]amino}-N,4-dimethylpentanamide
• 别名: 4-({[(3-isopropyl-4-methylphenyl)amino]carbonyl}amino)-N,4-dimethylpentanamide

理论计算性质

JChem

• Acid pKa: 13.907474
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.9770596
• LogD (pH = 7.4): 2.9770596
• Log P: 2.9770596
• 摩尔折射率: 95.0413 cm^3
• 极化性: 35.80936 Å^3
• 极化表面积: 70.23 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: 3
• Log P: 2.86
• LOG S: -3.97
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6