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

• ChemBase编号: 357035
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)c2nc(oc2)COc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C21H21FN2O3/c22-15-2-4-16(5-3-15)26-12-19-24-18(11-27-19)20(25)23-10-13-9-14-1-6-17(13)21(14)7-8-21/h1-6,11,13-14,17H,7-10,12H2,(H,23,25)/t13-,14-,17-/m1/s1
• InChIKey: ZRMFNMAEDHJHBQ-CKEIUWERSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.214062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6994195
• LogD (pH = 7.4): 2.6994138
• Log P: 2.6994197
• 摩尔折射率: 97.7668 cm^3
• 极化性: 36.956764 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.17
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6