2-(3-fluorophenoxymethyl)-N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 505204
• 分子式: C18H22FN3O4
• 平均质量: 363.3833832
• 单一同位素质量: 363.15943442
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N[C@H]1CN(C[C@@H]1O)C(C)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1NC(=O)c1coc(n1)COc1cccc(c1)F)C(C)C
• InChI: InChI=1S/C18H22FN3O4/c1-11(2)22-7-14(16(23)8-22)21-18(24)15-9-26-17(20-15)10-25-13-5-3-4-12(19)6-13/h3-6,9,11,14,16,23H,7-8,10H2,1-2H3,(H,21,24)/t14-,16-/m0/s1
• InChIKey: QUHJOTOJKQCOJX-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-[(3S,4S)-4-hydroxy-1-isopropylpyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-[(3S*,4S*)-4-hydroxy-1-isopropylpyrrolidin-3-yl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.282416
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.93614763
• LogD (pH = 7.4): 0.75766814
• Log P: 1.2079089
• 摩尔折射率: 91.8399 cm^3
• 极化性: 35.339066 Å^3
• 极化表面积: 87.83 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: 2
• Log P: 0.04
• LOG S: -3.19
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 6