3-[3-({[2-(2,6-dimethylphenoxy)ethyl](methyl)carbamoyl}amino)phenyl]-N-methylpropanamide

• ChemBase编号: 378647
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(Nc1cc(CCC(=O)NC)ccc1)N(CCOc1c(cccc1C)C)C
• Canonical SMILES: CNC(=O)CCc1cccc(c1)NC(=O)N(CCOc1c(C)cccc1C)C
• InChI: InChI=1S/C22H29N3O3/c1-16-7-5-8-17(2)21(16)28-14-13-25(4)22(27)24-19-10-6-9-18(15-19)11-12-20(26)23-3/h5-10,15H,11-14H2,1-4H3,(H,23,26)(H,24,27)
• InChIKey: NWXHADMFFJNDHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-({[2-(2,6-dimethylphenoxy)ethyl](methyl)carbamoyl}amino)phenyl]-N-methylpropanamide
• IUPAC传统名: 3-[3-({[2-(2,6-dimethylphenoxy)ethyl](methyl)carbamoyl}amino)phenyl]-N-methylpropanamide
• 别名: 3-[3-({[[2-(2,6-dimethylphenoxy)ethyl](methyl)amino]carbonyl}amino)phenyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.373495
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4947054
• LogD (pH = 7.4): 3.4947052
• Log P: 3.4947057
• 摩尔折射率: 112.6532 cm^3
• 极化性: 42.399868 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: 2.67
• LOG S: -4.28
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8