2-[(3-methoxyphenyl)sulfanyl]-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 416171
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CSc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C18H23N3O3S/c1-12(2)17-19-18(24-20-17)15-8-5-9-21(15)16(22)11-25-14-7-4-6-13(10-14)23-3/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3
• InChIKey: CELMKAOGXIWPEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)sulfanyl]-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(3-methoxyphenyl)sulfanyl]ethanone
• 别名: 3-isopropyl-5-(1-{[(3-methoxyphenyl)thio]acetyl}-2-pyrrolidinyl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 18.727217
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2540338
• LogD (pH = 7.4): 3.2540338
• Log P: 3.2540338
• 摩尔折射率: 98.7957 cm^3
• 极化性: 37.592857 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.93
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6