2-methoxy-N-{2-methyl-3-[({2-[methyl(phenyl)amino]ethyl}carbamoyl)amino]phenyl}acetamide

• ChemBase编号: 594014
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(NC(=O)NCCN(c2ccccc2)C)cccc1NC(=O)COC)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)NCCN(c1ccccc1)C
• InChI: InChI=1S/C20H26N4O3/c1-15-17(22-19(25)14-27-3)10-7-11-18(15)23-20(26)21-12-13-24(2)16-8-5-4-6-9-16/h4-11H,12-14H2,1-3H3,(H,22,25)(H2,21,23,26)
• InChIKey: VEUKWRZAZLWXLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.815318
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5456388
• LogD (pH = 7.4): 2.5873022
• Log P: 2.5878618
• 摩尔折射率: 109.3696 cm^3
• 极化性: 39.9442 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 2.94
• LOG S: -4.41
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 8