3-[3-({[(2,3-dimethoxyphenyl)methyl]carbamoyl}amino)phenyl]-N-methylpropanamide

• ChemBase编号: 332162
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C(=O)(Nc1cc(CCC(=O)NC)ccc1)NCc1c(c(OC)ccc1)OC
• Canonical SMILES: CNC(=O)CCc1cccc(c1)NC(=O)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C20H25N3O4/c1-21-18(24)11-10-14-6-4-8-16(12-14)23-20(25)22-13-15-7-5-9-17(26-2)19(15)27-3/h4-9,12H,10-11,13H2,1-3H3,(H,21,24)(H2,22,23,25)
• InChIKey: NSYQBSGIFWKUBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-({[(2,3-dimethoxyphenyl)methyl]carbamoyl}amino)phenyl]-N-methylpropanamide
• IUPAC传统名: 3-[3-({[(2,3-dimethoxyphenyl)methyl]carbamoyl}amino)phenyl]-N-methylpropanamide
• 别名: 3-[3-({[(2,3-dimethoxybenzyl)amino]carbonyl}amino)phenyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.4930315
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0092676
• LogD (pH = 7.4): 2.0092673
• Log P: 2.0092678
• 摩尔折射率: 104.6609 cm^3
• 极化性: 39.553574 Å^3
• 极化表面积: 88.69 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: 4
• 质子供体: 3
• Log P: 1.48
• LOG S: -3.17
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8