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

• ChemBase编号: 731417
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: n1c(onc1C(C)C)C1N(C(=O)C(Oc2c(OC)cccc2)C)CCC1
• Canonical SMILES: COc1ccccc1OC(C(=O)N1CCCC1c1onc(n1)C(C)C)C
• InChI: InChI=1S/C19H25N3O4/c1-12(2)17-20-18(26-21-17)14-8-7-11-22(14)19(23)13(3)25-16-10-6-5-9-15(16)24-4/h5-6,9-10,12-14H,7-8,11H2,1-4H3
• InChIKey: NLWRTILLWYJUBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)propan-1-one
• 别名: 3-isopropyl-5-{1-[2-(2-methoxyphenoxy)propanoyl]-2-pyrrolidinyl}-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 17.17455
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2690477
• LogD (pH = 7.4): 3.269048
• Log P: 3.269048
• 摩尔折射率: 96.8463 cm^3
• 极化性: 37.082275 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 1.76
• LOG S: -1.62
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4