methyl 4-methoxy-3-[({[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}carbamoyl)amino]benzoate

• ChemBase编号: 418977
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: c1(n(c(cn1)CNC(=O)Nc1cc(C(=O)OC)ccc1OC)C)SC
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)NCc1cnc(n1C)SC)OC
• InChI: InChI=1S/C16H20N4O4S/c1-20-11(9-18-16(20)25-4)8-17-15(22)19-12-7-10(14(21)24-3)5-6-13(12)23-2/h5-7,9H,8H2,1-4H3,(H2,17,19,22)
• InChIKey: LTWNYEBCSIFLIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.765029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9143581
• LogD (pH = 7.4): 2.007662
• Log P: 2.0090399
• 摩尔折射率: 97.5567 cm^3
• 极化性: 36.4219 Å^3
• 极化表面积: 94.48 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: 5
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.68
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7