4-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-2-ethyl-1-(propan-2-yl)piperazine

• ChemBase编号: 831699
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(C(=O)N2CC(N(CC2)C(C)C)CC)cc(no1)C1CC1
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1onc(c1)C1CC1
• InChI: InChI=1S/C16H25N3O2/c1-4-13-10-18(7-8-19(13)11(2)3)16(20)15-9-14(17-21-15)12-5-6-12/h9,11-13H,4-8,10H2,1-3H3
• InChIKey: GEOSAAXUQQIXDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.03336049
• LogD (pH = 7.4): 1.6714575
• Log P: 2.0265512
• 摩尔折射率: 82.4003 cm^3
• 极化性: 31.253336 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: 0.97
• LOG S: -2.15
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4