1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-4-(3-methoxybenzoyl)piperazine

• ChemBase编号: 478794
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(cc(no1)C1CC1)C(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1onc(c1)C1CC1
• InChI: InChI=1S/C19H21N3O4/c1-25-15-4-2-3-14(11-15)18(23)21-7-9-22(10-8-21)19(24)17-12-16(20-26-17)13-5-6-13/h2-4,11-13H,5-10H2,1H3
• InChIKey: HJILQCSFRUWWTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-4-(3-methoxybenzoyl)piperazine
• IUPAC传统名: 1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-4-(3-methoxybenzoyl)piperazine
• 别名: 1-[(3-cyclopropyl-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): 1.2374676
• LogD (pH = 7.4): 1.2374682
• Log P: 1.2374682
• 摩尔折射率: 95.695 cm^3
• 极化性: 35.522163 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: -0.28
• LOG S: -2.86
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4