2-(3-fluorophenoxymethyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 329679
• 分子式: C19H22FN3O4
• 平均质量: 375.3940832
• 单一同位素质量: 375.15943442
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C19H22FN3O4/c20-13-4-3-5-14(8-13)26-12-18-21-16(10-27-18)19(24)22-15-9-25-11-17(15)23-6-1-2-7-23/h3-5,8,10,15,17H,1-2,6-7,9,11-12H2,(H,22,24)/t15-,17-/m0/s1
• InChIKey: YBQJUCLUASWOCG-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.287479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.50883317
• LogD (pH = 7.4): 1.1288786
• Log P: 1.4834498
• 摩尔折射率: 94.9647 cm^3
• 极化性: 36.52401 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.14
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6