N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 706313
• 分子式: C18H19F3N2O3
• 平均质量: 368.3502696
• 单一同位素质量: 368.13477714
• SMILES: C(c1cc(CC(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Cc1cccc(c1)C(F)(F)F)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H19F3N2O3/c1-11-5-15(26-23-11)8-13-9-25-10-16(13)22-17(24)7-12-3-2-4-14(6-12)18(19,20)21/h2-6,13,16H,7-10H2,1H3,(H,22,24)/t13-,16+/m1/s1
• InChIKey: NCUZNJSEEICYGB-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-[3-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.4190645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1245024
• LogD (pH = 7.4): 2.1245074
• Log P: 2.124508
• 摩尔折射率: 88.8457 cm^3
• 极化性: 32.921078 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: 1.32
• LOG S: -3.01
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6