4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(propan-2-yloxy)phenyl]pyrrolidin-2-one

• ChemBase编号: 365140
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1c(noc1C1CN(C(=O)C1)c1ccc(OC(C)C)cc1)c1nnc(cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)N1CC(CC1=O)c1onc(n1)c1ccc(nn1)C)C
• InChI: InChI=1S/C20H21N5O3/c1-12(2)27-16-7-5-15(6-8-16)25-11-14(10-18(25)26)20-21-19(24-28-20)17-9-4-13(3)22-23-17/h4-9,12,14H,10-11H2,1-3H3
• InChIKey: UJLRDDAQFAJHKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(propan-2-yloxy)phenyl]pyrrolidin-2-one
• IUPAC传统名: 1-(4-isopropoxyphenyl)-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• 别名: 1-(4-isopropoxyphenyl)-4-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 18.50191
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.060126
• LogD (pH = 7.4): 2.0601432
• Log P: 2.0601435
• 摩尔折射率: 114.4568 cm^3
• 极化性: 39.363754 Å^3
• 极化表面积: 94.24 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: 7
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.02
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 5