4-{[5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}morpholine

• ChemBase编号: 755865
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c(noc1CC1c2c(CC1)cccc2)CN1CCOCC1
• Canonical SMILES: O1CCN(CC1)Cc1noc(n1)CC1CCc2c1cccc2
• InChI: InChI=1S/C17H21N3O2/c1-2-4-15-13(3-1)5-6-14(15)11-17-18-16(19-22-17)12-20-7-9-21-10-8-20/h1-4,14H,5-12H2
• InChIKey: QALPEMYYQBHLLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}morpholine
• 别名: 4-{[5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6569996
• LogD (pH = 7.4): 2.6748393
• Log P: 2.6750715
• 摩尔折射率: 85.3532 cm^3
• 极化性: 32.133514 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.42
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4