4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]morpholine

• ChemBase编号: 603928
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C17H20N4O3/c22-17(20-9-11-23-12-10-20)21-8-4-7-14(21)16-18-15(19-24-16)13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2
• InChIKey: VBBSCEBFHMROAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]morpholine
• IUPAC传统名: 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]morpholine
• 别名: 4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0182953
• LogD (pH = 7.4): 2.0182953
• Log P: 2.0182953
• 摩尔折射率: 99.057 cm^3
• 极化性: 33.894882 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.06
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 2