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

• ChemBase编号: 817455
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CC(c1noc(c1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C21H27N3O2/c1-15(2)19-14-20(26-22-19)21(25)24-11-9-23(10-12-24)18-8-7-16-5-3-4-6-17(16)13-18/h3-6,14-15,18H,7-13H2,1-2H3
• InChIKey: CMZCYVCOYLCHDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.837143 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5933682
• LogD (pH = 7.4): 3.106294
• Log P: 3.3351552
• 摩尔折射率: 103.0407 cm^3

Provided by Chembridge

• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.42