2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 519913
• 分子式: C19H23N3O6
• 平均质量: 389.40242
• 单一同位素质量: 389.15868547
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)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)COc1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C19H23N3O6/c1-11(2)22-6-13(15(23)7-22)21-19(24)14-8-26-18(20-14)9-25-12-3-4-16-17(5-12)28-10-27-16/h3-5,8,11,13,15,23H,6-7,9-10H2,1-2H3,(H,21,24)/t13-,15-/m0/s1
• InChIKey: QCRDHUVIDAZVAA-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(3S,4S)-4-hydroxy-1-isopropylpyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)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: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4556161
• LogD (pH = 7.4): 0.23819965
• Log P: 0.6884403
• 摩尔折射率: 97.3904 cm^3
• 极化性: 38.14813 Å^3
• 极化表面积: 106.29 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: 8
• 质子供体: 2
• Log P: -0.21
• LOG S: -3.17
• 极化表面积: 106.29 Å^2
• 可自由旋转的化学键: 6