1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 678235
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3O3/c1-15-19(14-26-2)20(22-27-15)21(25)24-11-9-23(10-12-24)18-8-7-16-5-3-4-6-17(16)13-18/h3-6,18H,7-14H2,1-2H3
• InChIKey: MTMIZOKNTYIPJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.65087265
• LogD (pH = 7.4): 2.2228296
• Log P: 2.50145
• 摩尔折射率: 105.7151 cm^3
• 极化性: 39.53838 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 0.98
• LOG S: -2.73
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4