2-[3-({[1-(2,4-dimethoxyphenyl)ethyl](methyl)carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase编号: 737636
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C(=O)(N(C(c1c(cc(cc1)OC)OC)C)C)Nc1cc(CC(=O)NC)ccc1
• Canonical SMILES: CNC(=O)Cc1cccc(c1)NC(=O)N(C(c1ccc(cc1OC)OC)C)C
• InChI: InChI=1S/C21H27N3O4/c1-14(18-10-9-17(27-4)13-19(18)28-5)24(3)21(26)23-16-8-6-7-15(11-16)12-20(25)22-2/h6-11,13-14H,12H2,1-5H3,(H,22,25)(H,23,26)
• InChIKey: GDNVUTRKRIWESP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[1-(2,4-dimethoxyphenyl)ethyl](methyl)carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC传统名: 2-[3-({[1-(2,4-dimethoxyphenyl)ethyl](methyl)carbamoyl}amino)phenyl]-N-methylacetamide
• 别名: 2-[3-({[[1-(2,4-dimethoxyphenyl)ethyl](methyl)amino]carbonyl}amino)phenyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.320762
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.20495
• LogD (pH = 7.4): 2.2049496
• Log P: 2.20495
• 摩尔折射率: 109.3754 cm^3
• 极化性: 41.388783 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.96
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7