(2R,6S)-4-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carbonyl}-2,6-dimethylmorpholine

• ChemBase编号: 437828
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O3/c1-17-12-26(13-18(2)29-17)22(27)20-16-28-21(23-20)15-25-10-8-24(9-11-25)14-19-6-4-3-5-7-19/h3-7,16-18H,8-15H2,1-2H3/t17-,18+
• InChIKey: SBGFWFUUPXXUCI-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carbonyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carbonyl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-({2-[(4-benzyl-1-piperazinyl)methyl]-1,3-oxazol-4-yl}carbonyl)-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.32449663
• LogD (pH = 7.4): 1.3628625
• Log P: 1.7997855
• 摩尔折射率: 111.7117 cm^3
• 极化性: 43.1301 Å^3
• 极化表面积: 62.05 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: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -1.01
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 5