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

• ChemBase编号: 365339
• 分子式: C22H20N2O3S2
• 平均质量: 424.5358
• 单一同位素质量: 424.09153451
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C22H20N2O3S2/c1-24(13-17-11-15-7-3-5-9-20(15)29-17)22(25)18-12-16(27-23-18)14-26-19-8-4-6-10-21(19)28-2/h3-12H,13-14H2,1-2H3
• InChIKey: GHHGLUPQSCOLEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.869591
• LogD (pH = 7.4): 4.869591
• Log P: 4.869591
• 摩尔折射率: 117.4488 cm^3
• 极化性: 45.58872 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 4.2
• LOG S: -5.81
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6