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

• ChemBase编号: 538135
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(noc(c1)C)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O2/c1-14-12-18(20-24-14)19(23)22-10-8-21(9-11-22)17-7-6-15-4-2-3-5-16(15)13-17/h2-5,12,17H,6-11,13H2,1H3
• InChIKey: KKICFPIWAGRWMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,2-oxazole-3-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-(5-methyl-1,2-oxazole-3-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-[(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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.74523026
• LogD (pH = 7.4): 2.332109
• Log P: 2.6256735
• 摩尔折射率: 94.148 cm^3
• 极化性: 35.160446 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.63
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2