5-[(quinolin-8-yloxy)methyl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 542716
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)c2noc(c2)COc2c3ncccc3ccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C24H23N3O3/c28-23(26-13-16-11-17-6-7-19(16)24(17)8-9-24)20-12-18(30-27-20)14-29-21-5-1-3-15-4-2-10-25-22(15)21/h1-7,10,12,16-17,19H,8-9,11,13-14H2,(H,26,28)/t16-,17-,19-/m1/s1
• InChIKey: KPZCPSWRENSOID-ZHALLVOQSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(quinolin-8-yloxy)methyl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(quinolin-8-yloxy)methyl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(8-quinolinyloxy)methyl]-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9829292
• LogD (pH = 7.4): 2.9838428
• Log P: 2.983861
• 摩尔折射率: 112.7548 cm^3
• 极化性: 43.86487 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.4
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6