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

• ChemBase编号: 316711
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NC(Cc1cccnc1)C
• InChI: InChI=1S/C20H21N3O3S/c1-14(10-15-6-5-9-21-12-15)22-20(24)17-11-16(26-23-17)13-25-18-7-3-4-8-19(18)27-2/h3-9,11-12,14H,10,13H2,1-2H3,(H,22,24)
• InChIKey: JDPCDTMGDVGVJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.125015
• 摩尔折射率: 106.4448 cm^3
• 极化性: 40.379543 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.301164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.034467
• LogD (pH = 7.4): 3.1237102

Provided by Chembridge

• Log P: 2.44
• LOG S: -5.21
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1