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

• ChemBase编号: 338076
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(C(=O)N2CCN(C(=O)c3cc(OC)ccc3)CC2)onc(c1)C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1onc(c1)C
• InChI: InChI=1S/C17H19N3O4/c1-12-10-15(24-18-12)17(22)20-8-6-19(7-9-20)16(21)13-4-3-5-14(11-13)23-2/h3-5,10-11H,6-9H2,1-2H3
• InChIKey: HVGQWTNRRLKGTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45767084
• LogD (pH = 7.4): 0.457672
• Log P: 0.45767203
• 摩尔折射率: 88.2958 cm^3
• 极化性: 32.577164 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: -0.87
• LOG S: -2.17
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3