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

• ChemBase编号: 774575
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(nc(no1)C)C1N(Cc2c(OCCCCN3CCOCC3)cccc2)CCC1
• Canonical SMILES: Cc1noc(n1)C1CCCN1Cc1ccccc1OCCCCN1CCOCC1
• InChI: InChI=1S/C22H32N4O3/c1-18-23-22(29-24-18)20-8-6-11-26(20)17-19-7-2-3-9-21(19)28-14-5-4-10-25-12-15-27-16-13-25/h2-3,7,9,20H,4-6,8,10-17H2,1H3
• InChIKey: FJRGOBCMEIZWAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}phenoxy)butyl]morpholine
• IUPAC传统名: 4-[4-(2-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}phenoxy)butyl]morpholine
• 别名: 4-[4-(2-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}phenoxy)butyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.58320385
• LogD (pH = 7.4): 2.2668216
• Log P: 2.7404203
• 摩尔折射率: 114.1339 cm^3
• 极化性: 43.696415 Å^3
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.19
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 9