5-(2,4-difluorophenoxymethyl)-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: 347400
• 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)c2noc(c2)COc2c(cc(cc2)F)F)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C21H20F2N2O3/c22-14-2-4-19(17(23)8-14)27-11-15-9-18(25-28-15)20(26)24-10-12-7-13-1-3-16(12)21(13)5-6-21/h1-4,8-9,12-13,16H,5-7,10-11H2,(H,24,26)/t12-,13-,16-/m1/s1
• InChIKey: WNEJGJZCDBEAOA-XJKCOSOUSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-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-(2,4-difluorophenoxymethyl)-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-[(2,4-difluorophenoxy)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: 12.176917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1116102
• LogD (pH = 7.4): 3.111604
• Log P: 3.1116104
• 摩尔折射率: 99.2663 cm^3
• 极化性: 36.708374 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: -5.3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6