N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 550854
• 分子式: C18H20FN5O3
• 平均质量: 373.3815032
• 单一同位素质量: 373.15501775
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H20FN5O3/c19-11-1-2-14-15(7-11)22-17(21-14)9-20-18(26)16-8-13(27-23-16)10-24-5-3-12(25)4-6-24/h1-2,7-8,12,25H,3-6,9-10H2,(H,20,26)(H,21,22)
• InChIKey: KHROMGJXNDMSMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-5-[(4-hydroxypiperidin-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.450292
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3084121
• LogD (pH = 7.4): 0.08997347
• Log P: 0.20401508
• 摩尔折射率: 96.3141 cm^3
• 极化性: 37.089382 Å^3
• 极化表面积: 107.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.0
• LOG S: -2.37
• 极化表面积: 107.28 Å^2
• 可自由旋转的化学键: 5