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

• ChemBase编号: 684500
• 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(Oc2cc(OC)ccc2)C)CCC1
• Canonical SMILES: COc1cccc(c1)OC(C(=O)N1CCCC1c1onc(n1)C(C)C)C
• InChI: InChI=1S/C19H25N3O4/c1-12(2)17-20-18(26-21-17)16-9-6-10-22(16)19(23)13(3)25-15-8-5-7-14(11-15)24-4/h5,7-8,11-13,16H,6,9-10H2,1-4H3
• InChIKey: ATYUKJFOIAIGFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.179115
• 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: 37.080795 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: 2.11
• LOG S: -1.32
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4