3-methyl-4-(1-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}pyrrolidin-2-yl)-1,2,5-oxadiazole

• ChemBase编号: 343214
• 分子式: C19H20N4O4S
• 平均质量: 400.4515
• 单一同位素质量: 400.12052614
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C19H20N4O4S/c1-12-18(22-27-20-12)15-6-5-9-23(15)19(24)14-10-13(26-21-14)11-25-16-7-3-4-8-17(16)28-2/h3-4,7-8,10,15H,5-6,9,11H2,1-2H3
• InChIKey: BNVAAHOBYVUHFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(1-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• IUPAC传统名: 3-methyl-4-(1-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• 别名: 3-methyl-4-{1-[(5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolyl)carbonyl]-2-pyrrolidinyl}-1,2,5-oxadiazole

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2805684
• LogD (pH = 7.4): 2.2805684
• Log P: 2.2805684
• 摩尔折射率: 106.0508 cm^3
• 极化性: 39.3529 Å^3
• 极化表面积: 94.49 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0
• Log P: 2.04
• LOG S: -4.33
• 极化表面积: 94.49 Å^2