5-butyl-1-(2-methoxyphenyl)-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-2-one

• ChemBase编号: 842483
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N2CC(=O)N(CC2CCCC)c2c(OC)cccc2)onc(c1)C
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)c1onc(c1)C)c1ccccc1OC
• InChI: InChI=1S/C20H25N3O4/c1-4-5-8-15-12-23(16-9-6-7-10-17(16)26-3)19(24)13-22(15)20(25)18-11-14(2)21-27-18/h6-7,9-11,15H,4-5,8,12-13H2,1-3H3
• InChIKey: MJIZJEADEZCPFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1-(2-methoxyphenyl)-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-2-one
• IUPAC传统名: 5-butyl-1-(2-methoxyphenyl)-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-2-one
• 别名: 5-butyl-1-(2-methoxyphenyl)-4-[(3-methyl-5-isoxazolyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.230908
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9625437
• LogD (pH = 7.4): 1.9625447
• Log P: 1.9625448
• 摩尔折射率: 100.9576 cm^3
• 极化性: 38.2702 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.28
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6