N-[5-({[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]carbamoyl}amino)-2-methylphenyl]propanamide

• ChemBase编号: 836746
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)(NC(Cn1cncc1)C(C)(C)C)Nc1cc(NC(=O)CC)c(cc1)C
• Canonical SMILES: CCC(=O)Nc1cc(ccc1C)NC(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C20H29N5O2/c1-6-18(26)23-16-11-15(8-7-14(16)2)22-19(27)24-17(20(3,4)5)12-25-10-9-21-13-25/h7-11,13,17H,6,12H2,1-5H3,(H,23,26)(H2,22,24,27)
• InChIKey: WIPWKHWQGBEAAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]carbamoyl}amino)-2-methylphenyl]propanamide
• IUPAC传统名: N-[5-({[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]carbamoyl}amino)-2-methylphenyl]propanamide
• 别名: N-{5-[({[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]amino}carbonyl)amino]-2-methylphenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.505778
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.610306
• LogD (pH = 7.4): 3.0746768
• Log P: 3.1417522
• 摩尔折射率: 108.7785 cm^3
• 极化性: 40.44767 Å^3
• 极化表面积: 88.05 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: 3
• 质子供体: 3
• Log P: 2.97
• LOG S: -4.45
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 7