2-(2,3-difluorophenoxymethyl)-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: 849333
• 分子式: C21H20F2N2O3
• 平均质量: 386.3919064
• 单一同位素质量: 386.14419895
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)c2nc(oc2)COc2c(c(F)ccc2)F)CC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1F)F)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C21H20F2N2O3/c22-15-2-1-3-17(19(15)23)27-11-18-25-16(10-28-18)20(26)24-9-12-8-13-4-5-14(12)21(13)6-7-21/h1-5,10,12-14H,6-9,11H2,(H,24,26)/t12-,13-,14-/m1/s1
• InChIKey: OFXWHIVUTIZZCV-MGPQQGTHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-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-(2,3-difluorophenoxymethyl)-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-[(2,3-difluorophenoxy)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: 12.214058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8421216
• LogD (pH = 7.4): 2.8421156
• Log P: 2.8421216
• 摩尔折射率: 97.9832 cm^3
• 极化性: 36.70243 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: 3.76
• LOG S: -5.23
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6