3-(3-chlorophenyl)-5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 623300
• 分子式: C15H18ClN3O2
• 平均质量: 307.77532
• 单一同位素质量: 307.10875451
• SMILES: n1c(noc1CN1CC(CC1)COC)c1cc(Cl)ccc1
• Canonical SMILES: COCC1CCN(C1)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C15H18ClN3O2/c1-20-10-11-5-6-19(8-11)9-14-17-15(18-21-14)12-3-2-4-13(16)7-12/h2-4,7,11H,5-6,8-10H2,1H3
• InChIKey: GIXTUKBSTNHLQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(3-chlorophenyl)-5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 3-(3-chlorophenyl)-5-{[3-(methoxymethyl)-1-pyrrolidinyl]methyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44232103
• LogD (pH = 7.4): 2.1924362
• Log P: 2.7791235
• 摩尔折射率: 93.3534 cm^3
• 极化性: 31.973948 Å^3
• 极化表面积: 51.39 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: 1.89
• LOG S: -2.06
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4