(3S)-4-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-1,3-dimethylpiperazin-2-one

• ChemBase编号: 407798
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)c2noc(c2)COc2c(cccc2C)C)[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: O=C1N(C)CCN([C@H]1C)C(=O)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C19H23N3O4/c1-12-6-5-7-13(2)17(12)25-11-15-10-16(20-26-15)19(24)22-9-8-21(4)18(23)14(22)3/h5-7,10,14H,8-9,11H2,1-4H3/t14-/m0/s1
• InChIKey: QTFQKHHDPAUOHV-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-1,3-dimethylpiperazin-2-one
• IUPAC传统名: (3S)-4-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-1,3-dimethylpiperazin-2-one
• 别名: (3S*)-4-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-1,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.661959
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.050912
• LogD (pH = 7.4): 2.050912
• Log P: 2.050912
• 摩尔折射率: 97.2606 cm^3
• 极化性: 36.375008 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.52
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4