N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 347241
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCc1nc2c([nH]1)cc(c(c2)C)C
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C20H25N5O3/c1-12-6-16-17(7-13(12)2)23-19(22-16)9-21-20(27)18-8-15(28-24-18)11-25-5-3-4-14(26)10-25/h6-8,14,26H,3-5,9-11H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: GIVQMEHVVCLCDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.733844
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.29684412
• LogD (pH = 7.4): 1.4051119
• Log P: 1.5455588
• 摩尔折射率: 105.9593 cm^3
• 极化性: 40.898724 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: 0.17
• LOG S: -3.44
• 极化表面积: 107.28 Å^2
• 可自由旋转的化学键: 5