2,3-difluoro-6-methoxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide

• ChemBase编号: 664654
• 分子式: C17H18F2N2O4
• 平均质量: 352.3326264
• 单一同位素质量: 352.12346351
• SMILES: C(=O)(c1c(c(ccc1OC)F)F)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: COc1ccc(c(c1C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C)F)F
• InChI: InChI=1S/C17H18F2N2O4/c1-9-5-11(25-21-9)6-10-7-24-8-13(10)20-17(22)15-14(23-2)4-3-12(18)16(15)19/h3-5,10,13H,6-8H2,1-2H3,(H,20,22)/t10-,13+/m1/s1
• InChIKey: ZVGVIQGJEBZAIO-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-difluoro-6-methoxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
• IUPAC传统名: 2,3-difluoro-6-methoxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
• 别名: 2,3-difluoro-6-methoxy-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 12.048828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3942212
• LogD (pH = 7.4): 1.3942178
• Log P: 1.3942266
• 摩尔折射率: 85.7166 cm^3
• 极化性: 31.765009 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.5
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5