1-{2-methyl-5-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]phenyl}imidazolidin-2-one

• ChemBase编号: 477745
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1c(onc1CN1CCOCC1)c1cc(N2C(=O)NCC2)c(cc1)C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C17H21N5O3/c1-12-2-3-13(10-14(12)22-5-4-18-17(22)23)16-19-15(20-25-16)11-21-6-8-24-9-7-21/h2-3,10H,4-9,11H2,1H3,(H,18,23)
• InChIKey: BHBGRFUUOLSGEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-methyl-5-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]phenyl}imidazolidin-2-one
• 别名: 1-{2-methyl-5-[3-(4-morpholinylmethyl)-1,2,4-oxadiazol-5-yl]phenyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.58465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3602221
• LogD (pH = 7.4): 1.4161584
• Log P: 1.4169203
• 摩尔折射率: 103.5281 cm^3
• 极化性: 35.336662 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.32
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4