2-{[(2-fluorophenyl)methyl](methyl)amino}-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase编号: 841970
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CN(Cc2c(F)cccc2)C)COC1
• Canonical SMILES: CN(Cc1ccccc1F)CC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H24FN3O3/c1-13-7-16(26-22-13)8-15-11-25-12-18(15)21-19(24)10-23(2)9-14-5-3-4-6-17(14)20/h3-7,15,18H,8-12H2,1-2H3,(H,21,24)/t15-,18+/m1/s1
• InChIKey: NRHNNQQTQZIUPT-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.975372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36806133
• LogD (pH = 7.4): 1.1426252
• Log P: 1.1709931
• 摩尔折射率: 96.4081 cm^3
• 极化性: 36.64304 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.04
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7