4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 328932
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(OC)ccc3)CC2)c(C2CC2)ocn1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C19H21N3O4/c1-25-15-4-2-3-13(9-15)10-21-7-8-22(11-16(21)23)19(24)17-18(14-5-6-14)26-12-20-17/h2-4,9,12,14H,5-8,10-11H2,1H3
• InChIKey: ANTLBYVLEVYRGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.402065
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73598033
• LogD (pH = 7.4): 0.73598033
• Log P: 0.73598033
• 摩尔折射率: 94.4173 cm^3
• 极化性: 35.727497 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 0.0
• LOG S: -3.1
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5