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

• ChemBase编号: 529308
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5O3/c25-13-4-3-9-24(11-13)12-14-10-17(23-27-14)19(26)20-8-7-18-21-15-5-1-2-6-16(15)22-18/h1-2,5-6,10,13,25H,3-4,7-9,11-12H2,(H,20,26)(H,21,22)
• InChIKey: HAQOKTKWDNOAPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.661678
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.93473333
• LogD (pH = 7.4): 0.6193726
• Log P: 0.7557288
• 摩尔折射率: 100.5763 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: -0.55
• LOG S: -2.73
• 极化表面积: 107.28 Å^2
• 可自由旋转的化学键: 6