1-(methoxymethyl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}cyclobutane-1-carboxamide

• ChemBase编号: 473715
• 分子式: C13H21N3O2S
• 平均质量: 283.38974
• 单一同位素质量: 283.13544793
• SMILES: c1(n(c(cn1)CNC(=O)C1(COC)CCC1)C)SC
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C13H21N3O2S/c1-16-10(8-15-12(16)19-3)7-14-11(17)13(9-18-2)5-4-6-13/h8H,4-7,9H2,1-3H3,(H,14,17)
• InChIKey: UGQQEKFRGNFVIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.119508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3035042
• LogD (pH = 7.4): 1.3969084
• Log P: 1.3982697
• 摩尔折射率: 76.9635 cm^3
• 极化性: 29.732746 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 1.02
• LOG S: -2.14
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6