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

• ChemBase编号: 429392
• 分子式: C21H22N2O4S
• 平均质量: 398.47538
• 单一同位素质量: 398.13002819
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)N(Cc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)c1noc(c1)COc1ccccc1SC)C
• InChI: InChI=1S/C21H22N2O4S/c1-23(13-15-8-4-5-9-18(15)25-2)21(24)17-12-16(27-22-17)14-26-19-10-6-7-11-20(19)28-3/h4-12H,13-14H2,1-3H3
• InChIKey: VNJXTEBIVOHQAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-methyl-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-methyl-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2-methoxybenzyl)-N-methyl-5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.703456
• LogD (pH = 7.4): 3.703456
• Log P: 3.703456
• 摩尔折射率: 110.7878 cm^3
• 极化性: 41.95359 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.9
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6