N-({2-[4-(furan-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 488327
• 分子式: C27H27N5O4
• 平均质量: 485.53438
• 单一同位素质量: 485.20630437
• SMILES: n1c(oc(c1CNC(=O)C1CN(c2ncccc2)CCC1)C)c1ccc(NC(=O)c2cocc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCc1nc(oc1C)c1ccc(cc1)NC(=O)c1cocc1
• InChI: InChI=1S/C27H27N5O4/c1-18-23(15-29-25(33)20-5-4-13-32(16-20)24-6-2-3-12-28-24)31-27(36-18)19-7-9-22(10-8-19)30-26(34)21-11-14-35-17-21/h2-3,6-12,14,17,20H,4-5,13,15-16H2,1H3,(H,29,33)(H,30,34)
• InChIKey: JIXNWMCVNMXURL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(furan-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-({2-[4-(furan-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-({2-[4-(3-furoylamino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1-(2-pyridinyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.812386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.428398
• LogD (pH = 7.4): 3.264425
• Log P: 3.3081245
• 摩尔折射率: 146.688 cm^3
• 极化性: 51.043697 Å^3
• 极化表面积: 113.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.8
• LOG S: -6.76
• 极化表面积: 113.5 Å^2
• 可自由旋转的化学键: 7