2-(1H-1,3-benzodiazol-1-ylmethyl)-N-(1-phenylpiperidin-4-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 496997
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)NC1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(c1coc(n1)Cn1cnc2c1cccc2)NC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H23N5O2/c29-23(25-17-10-12-27(13-11-17)18-6-2-1-3-7-18)20-15-30-22(26-20)14-28-16-24-19-8-4-5-9-21(19)28/h1-9,15-17H,10-14H2,(H,25,29)
• InChIKey: HPUSNFNGXAURQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-(1-phenylpiperidin-4-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-ylmethyl)-N-(1-phenylpiperidin-4-yl)-1,3-oxazole-4-carboxamide
• 别名: 2-(1H-benzimidazol-1-ylmethyl)-N-(1-phenyl-4-piperidinyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.510437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.111227
• LogD (pH = 7.4): 2.591893
• Log P: 2.600804
• 摩尔折射率: 114.0669 cm^3
• 极化性: 44.032425 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.93
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5