1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-[(3-methylphenyl)methyl]piperazine

• ChemBase编号: 734992
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)c(C2CC2)ocn1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C19H23N3O2/c1-14-3-2-4-15(11-14)12-21-7-9-22(10-8-21)19(23)17-18(16-5-6-16)24-13-20-17/h2-4,11,13,16H,5-10,12H2,1H3
• InChIKey: SMPDFOBTBHGVED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-[(3-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-[(3-methylphenyl)methyl]piperazine
• 别名: 1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-4-(3-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0857081
• LogD (pH = 7.4): 2.228837
• Log P: 2.3073246
• 摩尔折射率: 93.3142 cm^3
• 极化性: 35.231037 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.68
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4