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

• ChemBase编号: 776391
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCc1nc2c([nH]1)cccc2
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H21N5O3/c24-12-5-7-23(8-6-12)11-13-9-16(22-26-13)18(25)19-10-17-20-14-3-1-2-4-15(14)21-17/h1-4,9,12,24H,5-8,10-11H2,(H,19,25)(H,20,21)
• InChIKey: JIYBDSSKDIDURO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.388143
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4487704
• LogD (pH = 7.4): -0.052693285
• Log P: 0.061313137
• 摩尔折射率: 96.0977 cm^3
• 极化性: 37.378513 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: -1.2
• LOG S: -2.07
• 极化表面积: 107.28 Å^2
• 可自由旋转的化学键: 5