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

• ChemBase编号: 767807
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H25N3O2/c28-24(21-23(20-11-12-20)29-17-25-21)27-15-13-26(14-16-27)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,17,20,22H,11-16H2
• InChIKey: RZRQDZUWMMYREL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.336655
• LogD (pH = 7.4): 3.4960756
• Log P: 3.5781434
• 摩尔折射率: 112.5558 cm^3
• 极化性: 43.054672 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -4.01
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5