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

• ChemBase编号: 505694
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: c1(noc(c1)C(C)C)C1N(CC(N2CCOCC2)(C)C)CCC1
• Canonical SMILES: CC(c1onc(c1)C1CCCN1CC(N1CCOCC1)(C)C)C
• InChI: InChI=1S/C18H31N3O2/c1-14(2)17-12-15(19-23-17)16-6-5-7-20(16)13-18(3,4)21-8-10-22-11-9-21/h12,14,16H,5-11,13H2,1-4H3
• InChIKey: RQHOBEZARLOFMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}propan-2-yl)morpholine
• IUPAC传统名: 4-{1-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-methylpropan-2-yl}morpholine
• 别名: 4-{2-[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]-1,1-dimethylethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20770603
• LogD (pH = 7.4): 1.576169
• Log P: 2.5627658
• 摩尔折射率: 93.1027 cm^3
• 极化性: 36.139 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.18
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5