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

• ChemBase编号: 604645
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)N(CC1(COC1)C)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N(CC1(C)COC1)C
• InChI: InChI=1S/C18H22N2O4S/c1-18(11-22-12-18)10-20(2)17(21)14-8-13(24-19-14)9-23-15-6-4-5-7-16(15)25-3/h4-8H,9-12H2,1-3H3
• InChIKey: AAPVGGJJDYCZTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyloxetan-3-yl)methyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methyloxetan-3-yl)methyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[(3-methyloxetan-3-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): 2.3591194
• LogD (pH = 7.4): 2.3591194
• Log P: 2.3591194
• 摩尔折射率: 97.8936 cm^3
• 极化性: 37.201942 Å^3
• 极化表面积: 64.8 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: 0.42
• LOG S: -2.2
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7