1-(5-propyl-1,2-oxazole-3-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 366311
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(noc(c1)CCC)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3O2/c1-2-5-19-15-20(22-26-19)21(25)24-12-10-23(11-13-24)18-9-8-16-6-3-4-7-17(16)14-18/h3-4,6-7,15,18H,2,5,8-14H2,1H3
• InChIKey: ZAEGCEZRZZVFSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7147982
• LogD (pH = 7.4): 3.3004608
• Log P: 3.5927644
• 摩尔折射率: 103.273 cm^3
• 极化性: 38.83993 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.75
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4