5-({[1-(3,4-dimethylphenyl)propyl]carbamoyl}amino)-2-methoxy-N-methylbenzamide

• ChemBase编号: 772254
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)NC)c(ccc(NC(=O)NC(c2cc(c(cc2)C)C)CC)c1)OC
• Canonical SMILES: CCC(c1ccc(c(c1)C)C)NC(=O)Nc1ccc(c(c1)C(=O)NC)OC
• InChI: InChI=1S/C21H27N3O3/c1-6-18(15-8-7-13(2)14(3)11-15)24-21(26)23-16-9-10-19(27-5)17(12-16)20(25)22-4/h7-12,18H,6H2,1-5H3,(H,22,25)(H2,23,24,26)
• InChIKey: PMSLWHFUUCVXKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[1-(3,4-dimethylphenyl)propyl]carbamoyl}amino)-2-methoxy-N-methylbenzamide
• IUPAC传统名: 5-({[1-(3,4-dimethylphenyl)propyl]carbamoyl}amino)-2-methoxy-N-methylbenzamide
• 别名: 5-[({[1-(3,4-dimethylphenyl)propyl]amino}carbonyl)amino]-2-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.437966
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.7081451
• LogD (pH = 7.4): 3.7081447
• Log P: 3.7081451
• 摩尔折射率: 108.5705 cm^3
• 极化性: 40.33762 Å^3
• 极化表面积: 79.46 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: 3
• Log P: 3.22
• LOG S: -4.64
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6