4-({[3-hydroxy-1-(4-methylphenyl)propyl]carbamoyl}amino)-N,3-dimethylbenzamide

• ChemBase编号: 673222
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(Nc1c(cc(C(=O)NC)cc1)C)NC(c1ccc(cc1)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)Nc1ccc(cc1C)C(=O)NC
• InChI: InChI=1S/C20H25N3O3/c1-13-4-6-15(7-5-13)18(10-11-24)23-20(26)22-17-9-8-16(12-14(17)2)19(25)21-3/h4-9,12,18,24H,10-11H2,1-3H3,(H,21,25)(H2,22,23,26)
• InChIKey: WUGDAGVVTMMMMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[3-hydroxy-1-(4-methylphenyl)propyl]carbamoyl}amino)-N,3-dimethylbenzamide
• IUPAC传统名: 4-({[3-hydroxy-1-(4-methylphenyl)propyl]carbamoyl}amino)-N,3-dimethylbenzamide
• 别名: 4-[({[3-hydroxy-1-(4-methylphenyl)propyl]amino}carbonyl)amino]-N,3-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.052148
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.3563435
• LogD (pH = 7.4): 2.3563428
• Log P: 2.3563437
• 摩尔折射率: 103.9924 cm^3
• 极化性: 38.44118 Å^3
• 极化表面积: 90.46 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: 3
• 质子供体: 4
• Log P: 2.72
• LOG S: -4.11
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 6