4-({[2-(2-ethylphenoxy)ethyl](methyl)carbamoyl}amino)-3-methylbenzamide

• ChemBase编号: 534754
• 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)N)cc1)C)N(CCOc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)Nc1ccc(cc1C)C(=O)N)C
• InChI: InChI=1S/C20H25N3O3/c1-4-15-7-5-6-8-18(15)26-12-11-23(3)20(25)22-17-10-9-16(19(21)24)13-14(17)2/h5-10,13H,4,11-12H2,1-3H3,(H2,21,24)(H,22,25)
• InChIKey: VEZKJHBAPOYASB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(2-ethylphenoxy)ethyl](methyl)carbamoyl}amino)-3-methylbenzamide
• IUPAC传统名: 4-({[2-(2-ethylphenoxy)ethyl](methyl)carbamoyl}amino)-3-methylbenzamide
• 别名: 4-({[[2-(2-ethylphenoxy)ethyl](methyl)amino]carbonyl}amino)-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.960654
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2908635
• LogD (pH = 7.4): 3.290863
• Log P: 3.2908642
• 摩尔折射率: 103.7051 cm^3
• 极化性: 38.501915 Å^3
• 极化表面积: 84.66 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: 2
• Log P: 3.3
• LOG S: -4.61
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7