4-(1,3-benzoxazol-2-yl)-N-(dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide

• ChemBase编号: 791560
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(NC(=O)N2CCC(c3nc4c(o3)cccc4)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c(o1)cccc2)Nc1c(C)onc1C
• InChI: InChI=1S/C18H20N4O3/c1-11-16(12(2)25-21-11)20-18(23)22-9-7-13(8-10-22)17-19-14-5-3-4-6-15(14)24-17/h3-6,13H,7-10H2,1-2H3,(H,20,23)
• InChIKey: AESMWFDVXHSKSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-benzoxazol-2-yl)-N-(dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(1,3-benzoxazol-2-yl)-N-(dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide
• 别名: 4-(1,3-benzoxazol-2-yl)-N-(3,5-dimethylisoxazol-4-yl)piperidine-1-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.2
• 极化表面积: 84.4 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.716382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.759609
• LogD (pH = 7.4): 1.7594268
• Log P: 1.7596262
• 摩尔折射率: 93.4763 cm^3
• 极化性: 35.59684 Å^3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 2