3-({[(5-tert-butyl-2-methoxyphenyl)carbamoyl]amino}methyl)-N,N-dimethylbenzamide

• ChemBase编号: 665537
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(c1cc(CNC(=O)Nc2cc(C(C)(C)C)ccc2OC)ccc1)N(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)NCc1cccc(c1)C(=O)N(C)C)C(C)(C)C
• InChI: InChI=1S/C22H29N3O3/c1-22(2,3)17-10-11-19(28-6)18(13-17)24-21(27)23-14-15-8-7-9-16(12-15)20(26)25(4)5/h7-13H,14H2,1-6H3,(H2,23,24,27)
• InChIKey: HDZLUNYOOMKCRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-tert-butyl-2-methoxyphenyl)carbamoyl]amino}methyl)-N,N-dimethylbenzamide
• IUPAC传统名: 3-({[(5-tert-butyl-2-methoxyphenyl)carbamoyl]amino}methyl)-N,N-dimethylbenzamide
• 别名: 3-[({[(5-tert-butyl-2-methoxyphenyl)amino]carbonyl}amino)methyl]-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 11.96355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.510937
• LogD (pH = 7.4): 3.510926
• Log P: 3.5109372
• 摩尔折射率: 113.1079 cm^3
• 极化性: 42.252064 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.69
• LOG S: -4.29
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6