4-{[5-(2-methyl-1-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine

• ChemBase编号: 603017
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: n1c(onc1CN1CCOCC1)c1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C16H17N3O3/c1-11-8-13-9-12(2-3-14(13)21-11)16-17-15(18-22-16)10-19-4-6-20-7-5-19/h2-3,8-9H,4-7,10H2,1H3
• InChIKey: AUTFIQYLUWNYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2-methyl-1-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[5-(2-methyl-1-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine
• 别名: 4-{[5-(2-methyl-1-benzofuran-5-yl)-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): 2.3324122
• LogD (pH = 7.4): 2.385817
• Log P: 2.386542
• 摩尔折射率: 92.8944 cm^3
• 极化性: 32.553604 Å^3
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.77
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 3