5-(3-methoxyphenoxymethyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 837594
• 分子式: C19H20N2O4S
• 平均质量: 372.4381
• 单一同位素质量: 372.11437813
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C19H20N2O4S/c1-13-7-8-26-18(13)11-21(2)19(22)17-10-16(25-20-17)12-24-15-6-4-5-14(9-15)23-3/h4-10H,11-12H2,1-3H3
• InChIKey: SSBKQDUXWDUQBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-methoxyphenoxy)methyl]-N-methyl-N-[(3-methyl-2-thienyl)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): 3.5015416
• LogD (pH = 7.4): 3.5015416
• Log P: 3.5015416
• 摩尔折射率: 99.96 cm^3
• 极化性: 37.5181 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: 1.58
• LOG S: -3.27
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7