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

• ChemBase编号: 682232
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O2/c1-14(2)19-13-18(21-25-19)20(24)23-9-7-22(8-10-23)17-11-15-5-3-4-6-16(15)12-17/h3-6,13-14,17H,7-12H2,1-2H3
• InChIKey: ROHUMWVEKXOJSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3582479
• LogD (pH = 7.4): 2.8527842
• Log P: 3.0686
• 摩尔折射率: 98.5426 cm^3
• 极化性: 36.998306 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.23
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3