3-(3-{[(3-methoxy-2,2-dimethylpropyl)carbamoyl]amino}phenyl)-N,N-dimethylpropanamide

• ChemBase编号: 440835
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: C(=O)(Nc1cc(CCC(=O)N(C)C)ccc1)NCC(COC)(C)C
• Canonical SMILES: COCC(CNC(=O)Nc1cccc(c1)CCC(=O)N(C)C)(C)C
• InChI: InChI=1S/C18H29N3O3/c1-18(2,13-24-5)12-19-17(23)20-15-8-6-7-14(11-15)9-10-16(22)21(3)4/h6-8,11H,9-10,12-13H2,1-5H3,(H2,19,20,23)
• InChIKey: PXGIIYZUFBFABS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[(3-methoxy-2,2-dimethylpropyl)carbamoyl]amino}phenyl)-N,N-dimethylpropanamide
• IUPAC传统名: 3-(3-{[(3-methoxy-2,2-dimethylpropyl)carbamoyl]amino}phenyl)-N,N-dimethylpropanamide
• 别名: 3-[3-({[(3-methoxy-2,2-dimethylpropyl)amino]carbonyl}amino)phenyl]-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.526349
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8084725
• LogD (pH = 7.4): 1.8084723
• Log P: 1.8084725
• 摩尔折射率: 96.6868 cm^3
• 极化性: 36.661644 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.29
• LOG S: -2.75
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8