(2S)-1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-methyl-2-(propan-2-yl)piperazine

• ChemBase编号: 658358
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)c2noc(c2)COc2cc(c(cc2)C)C)[C@H](CN(CC1)C)C(C)C
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)C(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H29N3O3/c1-14(2)20-12-23(5)8-9-24(20)21(25)19-11-18(27-22-19)13-26-17-7-6-15(3)16(4)10-17/h6-7,10-11,14,20H,8-9,12-13H2,1-5H3/t20-/m1/s1
• InChIKey: AFUPZUFMEBARTB-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-methyl-2-(propan-2-yl)piperazine
• IUPAC传统名: (2S)-1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-isopropyl-4-methylpiperazine
• 别名: (2S)-1-({5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-2-isopropyl-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9820191
• LogD (pH = 7.4): 3.4730382
• Log P: 3.6864696
• 摩尔折射率: 106.5 cm^3
• 极化性: 40.32495 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.4
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4