N-ethyl-2-methyl-3-[({[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}carbamoyl)amino]benzamide

• ChemBase编号: 330994
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(n(c(cn1)CNC(=O)Nc1c(c(C(=O)NCC)ccc1)C)C)SC
• Canonical SMILES: CCNC(=O)c1cccc(c1C)NC(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C17H23N5O2S/c1-5-18-15(23)13-7-6-8-14(11(13)2)21-16(24)19-9-12-10-20-17(25-4)22(12)3/h6-8,10H,5,9H2,1-4H3,(H,18,23)(H2,19,21,24)
• InChIKey: ACQBKNQHRWKEDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-3-[({[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}carbamoyl)amino]benzamide
• IUPAC传统名: N-ethyl-2-methyl-3-[({[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}carbamoyl)amino]benzamide
• 别名: N-ethyl-2-methyl-3-{[({[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}amino)carbonyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 13.3882065
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.013098
• LogD (pH = 7.4): 2.1064196
• Log P: 2.1077797
• 摩尔折射率: 102.8331 cm^3
• 极化性: 37.719604 Å^3
• 极化表面积: 88.05 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: 3
• 质子供体: 3
• Log P: 1.73
• LOG S: -3.31
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6