(3S)-4-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 498460
• 分子式: C21H27N3O5
• 平均质量: 401.45618
• 单一同位素质量: 401.19507098
• SMILES: N1(C(=O)c2noc(c2)COc2c(OC)cccc2)[C@H](C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)N1CCN(C(=O)[C@@H]1C)CC(C)C
• InChI: InChI=1S/C21H27N3O5/c1-14(2)12-23-9-10-24(15(3)20(23)25)21(26)17-11-16(29-22-17)13-28-19-8-6-5-7-18(19)27-4/h5-8,11,14-15H,9-10,12-13H2,1-4H3/t15-/m0/s1
• InChIKey: OUPVUXGPKHRLCV-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: (3S)-4-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: (3S)-1-isobutyl-4-({5-[(2-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.623669
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.110701
• LogD (pH = 7.4): 2.110701
• Log P: 2.110701
• 摩尔折射率: 107.3856 cm^3
• 极化性: 40.898216 Å^3
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.5
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 5