N-[2-methoxy-5-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 717719
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: C(=O)(Nc1cc(NC(=O)C)c(cc1)OC)N(CCn1c(ncc1)C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)C)NC(=O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C17H23N5O3/c1-12-18-7-8-22(12)10-9-21(3)17(24)20-14-5-6-16(25-4)15(11-14)19-13(2)23/h5-8,11H,9-10H2,1-4H3,(H,19,23)(H,20,24)
• InChIKey: PBXPXCRAGBOXKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-5-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-[2-methoxy-5-({methyl[2-(2-methylimidazol-1-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• 别名: N-{2-methoxy-5-[({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.411888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5768956
• LogD (pH = 7.4): 0.19344434
• Log P: 0.43479353
• 摩尔折射率: 97.0985 cm^3
• 极化性: 35.63281 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.18
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6