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

• ChemBase编号: 513796
• 分子式: C17H18F2N2O3
• 平均质量: 336.3332264
• 单一同位素质量: 336.12854889
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)Cc2c(c(F)ccc2)F)COC1
• Canonical SMILES: O=C(Cc1cccc(c1F)F)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H18F2N2O3/c1-10-5-13(24-21-10)6-12-8-23-9-15(12)20-16(22)7-11-3-2-4-14(18)17(11)19/h2-5,12,15H,6-9H2,1H3,(H,20,22)/t12-,15+/m1/s1
• InChIKey: FXDGTDDGLMPHAN-DOMZBBRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.172893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5320579
• LogD (pH = 7.4): 1.5320625
• Log P: 1.5320632
• 摩尔折射率: 83.3048 cm^3
• 极化性: 31.216578 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5