5-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 404614
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1c(onc1C(C)C)C1N(Cc2c(cc3c(c2)CCC3)OC)CCC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C20H27N3O2/c1-13(2)19-21-20(25-22-19)17-8-5-9-23(17)12-16-10-14-6-4-7-15(14)11-18(16)24-3/h10-11,13,17H,4-9,12H2,1-3H3
• InChIKey: AQGRQZSUNRNEID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-pyrrolidinyl}-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): 3.3161135
• LogD (pH = 7.4): 4.524797
• Log P: 4.618595
• 摩尔折射率: 99.6129 cm^3
• 极化性: 37.632145 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: 3.32
• LOG S: -3.52
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5