N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 778679
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C18H20N4O3S/c1-21-9-8-19-17(21)11-22(2)18(23)14-10-13(25-20-14)12-24-15-6-4-5-7-16(15)26-3/h4-10H,11-12H2,1-3H3
• InChIKey: QQTCOMRNRMRUCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-{[2-(methylthio)phenoxy]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4907869
• LogD (pH = 7.4): 2.0218296
• Log P: 2.0394998
• 摩尔折射率: 101.5031 cm^3
• 极化性: 38.03871 Å^3
• 极化表面积: 73.39 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: 0
• Log P: 0.1
• LOG S: -3.31
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7