3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 620495
• 分子式: C18H17ClN4O3
• 平均质量: 372.80558
• 单一同位素质量: 372.0989181
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)CCc2cc(no2)Cl)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)CCc1onc(c1)Cl
• InChI: InChI=1S/C18H17ClN4O3/c19-15-11-13(25-21-15)8-9-16(24)23-10-4-7-14(23)18-20-17(22-26-18)12-5-2-1-3-6-12/h1-3,5-6,11,14H,4,7-10H2
• InChIKey: MRCKHJGCWHPSEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 5-{1-[3-(3-chloro-5-isoxazolyl)propanoyl]-2-pyrrolidinyl}-3-phenyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3870442
• LogD (pH = 7.4): 3.3870444
• Log P: 3.3870444
• 摩尔折射率: 108.1749 cm^3
• 极化性: 36.686794 Å^3
• 极化表面积: 85.26 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: 2.48
• LOG S: -4.04
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5