1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-2-methyl-4-(2-methylphenyl)piperazine

• ChemBase编号: 338397
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)c(C2CC2)ocn1
• Canonical SMILES: CC1CN(CCN1C(=O)c1ncoc1C1CC1)c1ccccc1C
• InChI: InChI=1S/C19H23N3O2/c1-13-5-3-4-6-16(13)21-9-10-22(14(2)11-21)19(23)17-18(15-7-8-15)24-12-20-17/h3-6,12,14-15H,7-11H2,1-2H3
• InChIKey: YWKVUCSOVGBATF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-2-methyl-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-2-methyl-4-(2-methylphenyl)piperazine
• 别名: 1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-2-methyl-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8820949
• LogD (pH = 7.4): 2.8904393
• Log P: 2.8905468
• 摩尔折射率: 93.6189 cm^3
• 极化性: 34.852516 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.89
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3