N-ethyl-5-[2-(methylsulfanyl)phenoxymethyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 840689
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccccc1SC)CC1CCCO1
• InChI: InChI=1S/C19H24N2O4S/c1-3-21(12-14-7-6-10-23-14)19(22)16-11-15(25-20-16)13-24-17-8-4-5-9-18(17)26-2/h4-5,8-9,11,14H,3,6-7,10,12-13H2,1-2H3
• InChIKey: ZHYLMNPXLIUNCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.912051
• LogD (pH = 7.4): 2.912051
• Log P: 2.912051
• 摩尔折射率: 102.7153 cm^3
• 极化性: 39.03649 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: 2.39
• LOG S: -4.21
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6