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

• ChemBase编号: 482239
• 分子式: C20H21N3O4S
• 平均质量: 399.46344
• 单一同位素质量: 399.12527717
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C20H21N3O4S/c1-14(26-15-6-5-9-21-12-15)11-22-20(24)17-10-16(27-23-17)13-25-18-7-3-4-8-19(18)28-2/h3-10,12,14H,11,13H2,1-2H3,(H,22,24)
• InChIKey: HPTDFWDICQJPOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.149567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6881084
• LogD (pH = 7.4): 2.7549822
• Log P: 2.7559302
• 摩尔折射率: 107.6294 cm^3
• 极化性: 41.07976 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.84
• LOG S: -5.42
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8