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

• ChemBase编号: 423536
• 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)NCc1nc2c([nH]1)ccc(c2)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C19H23N5O3/c1-12-2-3-15-16(8-12)22-18(21-15)10-20-19(26)17-9-14(27-23-17)11-24-6-4-13(25)5-7-24/h2-3,8-9,13,25H,4-7,10-11H2,1H3,(H,20,26)(H,21,22)
• InChIKey: MJEUNAQIVGBJKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.595987
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0839382
• LogD (pH = 7.4): 0.45764375
• Log P: 0.5747345
• 摩尔折射率: 101.1389 cm^3
• 极化性: 39.138317 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: -0.74
• LOG S: -2.56
• 极化表面积: 107.28 Å^2
• 可自由旋转的化学键: 5