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

• ChemBase编号: 370760
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: n1c(onc1C(C)C)C1N(CC(N2CCOCC2)(C)C)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1CC(N1CCOCC1)(C)C)C
• InChI: InChI=1S/C17H30N4O2/c1-13(2)15-18-16(23-19-15)14-6-5-7-20(14)12-17(3,4)21-8-10-22-11-9-21/h13-14H,5-12H2,1-4H3
• InChIKey: BOZYXUMROSMVQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12814254
• LogD (pH = 7.4): 1.6632594
• Log P: 2.413131
• 摩尔折射率: 91.8065 cm^3
• 极化性: 35.272953 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.73
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5