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

• ChemBase编号: 793083
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1c(noc1C1CCCC1)CN1CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C20H27N3O3/c1-24-17-8-6-15(7-9-17)12-18-13-23(10-11-25-18)14-19-21-20(26-22-19)16-4-2-3-5-16/h6-9,16,18H,2-5,10-14H2,1H3
• InChIKey: YQPWEJZCVJBBAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4768522
• LogD (pH = 7.4): 3.5311165
• Log P: 3.531854
• 摩尔折射率: 100.3449 cm^3
• 极化性: 38.415424 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: 3.24
• LOG S: -3.56
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6