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

• ChemBase编号: 618128
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2oc(cc2)CSC)CCC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C16H21N3O3S/c1-10(2)14-17-15(22-18-14)12-5-4-8-19(12)16(20)13-7-6-11(21-13)9-23-3/h6-7,10,12H,4-5,8-9H2,1-3H3
• InChIKey: SAEIRFNCJIVNOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-(1-{5-[(methylthio)methyl]-2-furoyl}-2-pyrrolidinyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7902112
• LogD (pH = 7.4): 2.7902112
• Log P: 2.7902112
• 摩尔折射率: 90.5155 cm^3
• 极化性: 33.626102 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.66
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5