2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 415931
• 分子式: C18H21N3O6
• 平均质量: 375.37584
• 单一同位素质量: 375.14303541
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N3O6/c22-14-7-19-4-3-11(14)6-20-18(23)13-8-25-17(21-13)9-24-12-1-2-15-16(5-12)27-10-26-15/h1-2,5,8,11,14,19,22H,3-4,6-7,9-10H2,(H,20,23)/t11-,14+/m0/s1
• InChIKey: LMSZBEIHRYRUGP-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.211779
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.4507968
• LogD (pH = 7.4): -2.2946906
• Log P: -0.29048228
• 摩尔折射率: 92.7773 cm^3
• 极化性: 36.32207 Å^3
• 极化表面积: 115.08 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: 3
• Log P: -0.88
• LOG S: -2.5
• 极化表面积: 115.08 Å^2
• 可自由旋转的化学键: 6