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

• ChemBase编号: 403367
• 分子式: C17H18F2N2O4
• 平均质量: 352.3326264
• 单一同位素质量: 352.12346351
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H18F2N2O4/c1-9-5-11(25-21-9)6-10-7-24-8-13(10)20-17(22)12-3-4-14(23-2)16(19)15(12)18/h3-5,10,13H,6-8H2,1-2H3,(H,20,22)/t10-,13+/m1/s1
• InChIKey: DJSIMGKGMWUQLB-MFKMUULPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.944818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3942212
• LogD (pH = 7.4): 1.3942254
• Log P: 1.3942266
• 摩尔折射率: 85.7166 cm^3
• 极化性: 31.762901 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: 1.08
• LOG S: -2.69
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5