4-({[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)-N-propylbenzamide

• ChemBase编号: 576694
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n(ccn1)C)C(NC(=O)Nc1ccc(C(=O)NCCC)cc1)C(C)C
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)NC(=O)NC(c1nccn1C)C(C)C
• InChI: InChI=1S/C19H27N5O2/c1-5-10-21-18(25)14-6-8-15(9-7-14)22-19(26)23-16(13(2)3)17-20-11-12-24(17)4/h6-9,11-13,16H,5,10H2,1-4H3,(H,21,25)(H2,22,23,26)
• InChIKey: AETGKVNULZEYSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)-N-propylbenzamide
• IUPAC传统名: 4-({[2-methyl-1-(1-methylimidazol-2-yl)propyl]carbamoyl}amino)-N-propylbenzamide
• 别名: 4-[({[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amino}carbonyl)amino]-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 12.917408
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9075755
• LogD (pH = 7.4): 2.3989885
• Log P: 2.4138384
• 摩尔折射率: 103.0227 cm^3
• 极化性: 38.399326 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: 2.27
• LOG S: -3.75
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 7