5-[2-(methylsulfanyl)phenoxymethyl]-N-[(1R,2S)-2-phenylcyclopropyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 605446
• 分子式: C21H20N2O3S
• 平均质量: 380.4601
• 单一同位素质量: 380.11946351
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)NC(=O)c1noc(c1)COc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C21H20N2O3S/c1-27-20-10-6-5-9-19(20)25-13-15-11-18(23-26-15)21(24)22-17-12-16(17)14-7-3-2-4-8-14/h2-11,16-17H,12-13H2,1H3,(H,22,24)/t16-,17+/m0/s1
• InChIKey: MSWBITGPRQYHMI-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8773193
• LogD (pH = 7.4): 3.8773143
• Log P: 3.8773193
• 摩尔折射率: 106.5931 cm^3
• 极化性: 40.54247 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 3.44
• LOG S: -6.73
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6