1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3-phenylpiperazine

• ChemBase编号: 432774
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C17H21N3O3/c1-12-14(11-22-2)16(19-23-12)17(21)20-9-8-18-15(10-20)13-6-4-3-5-7-13/h3-7,15,18H,8-11H2,1-2H3
• InChIKey: KCVWEJDDYHVLTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3-phenylpiperazine
• IUPAC传统名: 1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3-phenylpiperazine
• 别名: 1-{[4-(methoxymethyl)-5-methylisoxazol-3-yl]carbonyl}-3-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3609125
• LogD (pH = 7.4): 1.128948
• Log P: 1.3452839
• 摩尔折射率: 87.7548 cm^3
• 极化性: 33.061172 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.42
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4