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

• ChemBase编号: 558536
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1c(noc1CN1CC(OCC1)Cc1cc(OC)ccc1)C(C)C
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C18H25N3O3/c1-13(2)18-19-17(24-20-18)12-21-7-8-23-16(11-21)10-14-5-4-6-15(9-14)22-3/h4-6,9,13,16H,7-8,10-12H2,1-3H3
• InChIKey: HBUIORVBTIJJIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-4-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}morpholine
• IUPAC传统名: 4-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(3-methoxyphenyl)methyl]morpholine
• 别名: 4-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(3-methoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9404168
• LogD (pH = 7.4): 3.158189
• Log P: 3.16181
• 摩尔折射率: 92.9451 cm^3
• 极化性: 35.46292 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.85
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6