1-(2-ethoxyethyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)piperazine

• ChemBase编号: 861426
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: c1(C(=O)N2CCN(CC2)CCOCC)ncoc1C
• Canonical SMILES: CCOCCN1CCN(CC1)C(=O)c1ncoc1C
• InChI: InChI=1S/C13H21N3O3/c1-3-18-9-8-15-4-6-16(7-5-15)13(17)12-11(2)19-10-14-12/h10H,3-9H2,1-2H3
• InChIKey: HULMYFFDHOSODQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)piperazine
• IUPAC传统名: 1-(2-ethoxyethyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)piperazine
• 别名: 1-(2-ethoxyethyl)-4-[(5-methyl-1,3-oxazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0690035
• LogD (pH = 7.4): -0.0941004
• Log P: -0.0445067
• 摩尔折射率: 72.2591 cm^3
• 极化性: 27.192358 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: -1.01
• LOG S: -1.6
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5