1-(3-methoxybenzoyl)-4-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperazine

• ChemBase编号: 477522
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C19H23N3O4/c1-13(2)16-12-17(26-20-16)19(24)22-9-7-21(8-10-22)18(23)14-5-4-6-15(11-14)25-3/h4-6,11-13H,7-10H2,1-3H3
• InChIKey: GHFJCFLUDINFBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxybenzoyl)-4-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperazine
• IUPAC传统名: 1-(3-isopropyl-1,2-oxazole-5-carbonyl)-4-(3-methoxybenzoyl)piperazine
• 别名: 1-[(3-isopropyl-5-isoxazolyl)carbonyl]-4-(3-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7011935
• LogD (pH = 7.4): 1.7011942
• Log P: 1.7011942
• 摩尔折射率: 97.4972 cm^3
• 极化性: 36.237072 Å^3
• 极化表面积: 75.88 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: 0
• Log P: 0.01
• LOG S: -3.12
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4