2-(dimethyl-1,2-oxazol-4-yl)-2-[4-(2-methoxybenzoyl)piperazin-1-yl]acetic acid

• ChemBase编号: 706580
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(C(N2CCN(C(=O)c3c(OC)cccc3)CC2)C(=O)O)c(onc1C)C
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(c1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C19H23N3O5/c1-12-16(13(2)27-20-12)17(19(24)25)21-8-10-22(11-9-21)18(23)14-6-4-5-7-15(14)26-3/h4-7,17H,8-11H2,1-3H3,(H,24,25)
• InChIKey: IVZKNACECUUNEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-2-[4-(2-methoxybenzoyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (dimethyl-1,2-oxazol-4-yl)[4-(2-methoxybenzoyl)piperazin-1-yl]acetic acid
• 别名: (3,5-dimethylisoxazol-4-yl)[4-(2-methoxybenzoyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8316631
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.77533674
• LogD (pH = 7.4): -2.1936653
• Log P: -0.3110862
• 摩尔折射率: 99.0688 cm^3
• 极化性: 37.220535 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.14
• LOG S: -4.97
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5