2-methoxy-N-[2-methyl-3-({[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 697827
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(n(ccn1)C)C(NC(=O)Nc1c(c(NC(=O)COC)ccc1)C)C(C)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)NC(c1nccn1C)C(C)C
• InChI: InChI=1S/C19H27N5O3/c1-12(2)17(18-20-9-10-24(18)4)23-19(26)22-15-8-6-7-14(13(15)3)21-16(25)11-27-5/h6-10,12,17H,11H2,1-5H3,(H,21,25)(H2,22,23,26)
• InChIKey: OGFSLXBBYJHGNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[2-methyl-3-({[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: 2-methoxy-N-[2-methyl-3-({[2-methyl-1-(1-methylimidazol-2-yl)propyl]carbamoyl}amino)phenyl]acetamide
• 别名: 2-methoxy-N-{2-methyl-3-[({[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.80044
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5309392
• LogD (pH = 7.4): 2.0223517
• Log P: 2.0372021
• 摩尔折射率: 106.1326 cm^3
• 极化性: 39.239017 Å^3
• 极化表面积: 97.28 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: 3
• Log P: 1.84
• LOG S: -3.49
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 7