4-(5-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carbonyl)piperazin-2-one

• ChemBase编号: 734655
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: c1(CN2C(c3sc(C(=O)N4CC(=O)NCC4)cc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1ccc(s1)C1CCCN1Cc1c(C)noc1C
• InChI: InChI=1S/C19H24N4O3S/c1-12-14(13(2)26-21-12)10-22-8-3-4-15(22)16-5-6-17(27-16)19(25)23-9-7-20-18(24)11-23/h5-6,15H,3-4,7-11H2,1-2H3,(H,20,24)
• InChIKey: KVKSNXLCDOWNBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carbonyl)piperazin-2-one
• IUPAC传统名: 4-(5-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carbonyl)piperazin-2-one
• 别名: 4-[(5-{1-[(3,5-dimethyl-4-isoxazolyl)methyl]-2-pyrrolidinyl}-2-thienyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.375835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2072667
• LogD (pH = 7.4): 0.46248516
• Log P: 0.86666214
• 摩尔折射率: 103.988 cm^3
• 极化性: 38.860703 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.26
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4