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

• ChemBase编号: 584404
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5O3/c25-13-6-9-24(10-7-13)12-14-11-17(23-27-14)19(26)20-8-5-18-21-15-3-1-2-4-16(15)22-18/h1-4,11,13,25H,5-10,12H2,(H,20,26)(H,21,22)
• InChIKey: XZMZXSRCSBGFPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.661805
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3127939
• LogD (pH = 7.4): 0.1823306
• Log P: 0.29832587
• 摩尔折射率: 100.7971 cm^3
• 极化性: 39.217224 Å^3
• 极化表面积: 107.28 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: 3
• Log P: -1.0
• LOG S: -2.34
• 极化表面积: 107.28 Å^2
• 可自由旋转的化学键: 6