8-({4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-1,3-oxazol-2-yl}methoxy)quinoline

• ChemBase编号: 434080
• 分子式: C23H23N5O3
• 平均质量: 417.46042
• 单一同位素质量: 417.18008962
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C23H23N5O3/c1-15-11-16(2)28(26-15)18-8-10-27(12-18)23(29)19-13-31-21(25-19)14-30-20-7-3-5-17-6-4-9-24-22(17)20/h3-7,9,11,13,18H,8,10,12,14H2,1-2H3
• InChIKey: JROZHGJUPDJSSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-1,3-oxazol-2-yl}methoxy)quinoline
• IUPAC传统名: 8-({4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-1,3-oxazol-2-yl}methoxy)quinoline
• 别名: 8-[(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]carbonyl}-1,3-oxazol-2-yl)methoxy]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9016237
• LogD (pH = 7.4): 1.9052706
• Log P: 1.9053172
• 摩尔折射率: 124.8915 cm^3
• 极化性: 44.441746 Å^3
• 极化表面积: 86.28 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: 0.31
• LOG S: -3.82
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5