5-({4-[(2S)-2,4,5,5-tetramethylpiperazine-1-carbonyl]-1,3-oxazol-2-yl}methoxy)isoquinoline

• ChemBase编号: 377916
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(C(=O)N2CC(N(C[C@@H]2C)C)(C)C)nc(oc1)COc1c2c(cncc2)ccc1
• Canonical SMILES: C[C@H]1CN(C)C(CN1C(=O)c1coc(n1)COc1cccc2c1ccnc2)(C)C
• InChI: InChI=1S/C22H26N4O3/c1-15-11-25(4)22(2,3)14-26(15)21(27)18-12-29-20(24-18)13-28-19-7-5-6-16-10-23-9-8-17(16)19/h5-10,12,15H,11,13-14H2,1-4H3/t15-/m0/s1
• InChIKey: QTSWPZMBDMZLAL-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(2S)-2,4,5,5-tetramethylpiperazine-1-carbonyl]-1,3-oxazol-2-yl}methoxy)isoquinoline
• IUPAC传统名: 5-({4-[(2S)-2,4,5,5-tetramethylpiperazine-1-carbonyl]-1,3-oxazol-2-yl}methoxy)isoquinoline
• 别名: 5-[(4-{[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]carbonyl}-1,3-oxazol-2-yl)methoxy]isoquinoline

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.078719154
• LogD (pH = 7.4): 1.6921003
• Log P: 1.9715989
• 摩尔折射率: 109.4892 cm^3
• 极化性: 43.395477 Å^3
• 极化表面积: 71.7 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.77
• 极化表面积: 71.7 Å^2