1-(3-oxo-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 714453
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CCn2c(=O)[nH]c(=O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C16H21N5O4/c1-10(2)14-18-15(25-19-14)11-4-3-7-21(11)13(23)6-9-20-8-5-12(22)17-16(20)24/h5,8,10-11H,3-4,6-7,9H2,1-2H3,(H,17,22,24)
• InChIKey: LCVWFPXVLKJHRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-oxo-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0072902
• LogD (pH = 7.4): 1.0054473
• Log P: 1.0073138
• 摩尔折射率: 88.9334 cm^3
• 极化性: 33.224026 Å^3
• 极化表面积: 108.64 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: 1
• Log P: -0.94
• LOG S: -2.24
• 极化表面积: 114.09 Å^2
• 可自由旋转的化学键: 5