4-methyl-3-({[2-(4-propylphenoxy)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 743604
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(Nc1cc(C(=O)N)ccc1C)NCCOc1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)OCCNC(=O)Nc1cc(ccc1C)C(=O)N
• InChI: InChI=1S/C20H25N3O3/c1-3-4-15-6-9-17(10-7-15)26-12-11-22-20(25)23-18-13-16(19(21)24)8-5-14(18)2/h5-10,13H,3-4,11-12H2,1-2H3,(H2,21,24)(H2,22,23,25)
• InChIKey: BEAUJOORZPZHNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.345708
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.5117562
• LogD (pH = 7.4): 3.5117564
• Log P: 3.5117567
• 摩尔折射率: 103.4094 cm^3
• 极化性: 38.500294 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.88
• LOG S: -5.11
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 8