2-(2-{[(2-methoxyethyl)(pyridin-4-ylmethyl)carbamoyl]amino}phenyl)-N,N-dimethylacetamide

• ChemBase编号: 748410
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(Nc1c(CC(=O)N(C)C)cccc1)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1ccccc1CC(=O)N(C)C)Cc1ccncc1
• InChI: InChI=1S/C20H26N4O3/c1-23(2)19(25)14-17-6-4-5-7-18(17)22-20(26)24(12-13-27-3)15-16-8-10-21-11-9-16/h4-11H,12-15H2,1-3H3,(H,22,26)
• InChIKey: DAWJSSOEFQXDKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(2-methoxyethyl)(pyridin-4-ylmethyl)carbamoyl]amino}phenyl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(2-{[(2-methoxyethyl)(pyridin-4-ylmethyl)carbamoyl]amino}phenyl)-N,N-dimethylacetamide
• 别名: 2-[2-({[(2-methoxyethyl)(pyridin-4-ylmethyl)amino]carbonyl}amino)phenyl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 12.9964485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9531551
• LogD (pH = 7.4): 1.0611254
• Log P: 1.0627458
• 摩尔折射率: 105.8135 cm^3
• 极化性: 39.82966 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 0.01
• LOG S: -1.92
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8