N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 500842
• 分子式: C20H25N3O5S
• 平均质量: 419.4946
• 单一同位素质量: 419.15149192
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCC1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)c1noc(c1)COc1ccccc1SC
• InChI: InChI=1S/C20H25N3O5S/c1-26-8-7-23-12-14(9-19(23)24)11-21-20(25)16-10-15(28-22-16)13-27-17-5-3-4-6-18(17)29-2/h3-6,10,14H,7-9,11-13H2,1-2H3,(H,21,25)
• InChIKey: FGZXDMIRGGRTRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-{[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]methyl}-5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9984971
• LogD (pH = 7.4): 0.99849087
• Log P: 0.9984973
• 摩尔折射率: 111.0536 cm^3
• 极化性: 42.13418 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.67
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 8