N-[2-(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]acetamide

• ChemBase编号: 693616
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H31N3O2/c1-19-25(18-29-17-7-6-10-24(29)15-16-27-20(2)30)28-26(31-19)23-13-11-22(12-14-23)21-8-4-3-5-9-21/h3-5,8-9,11-14,24H,6-7,10,15-18H2,1-2H3,(H,27,30)
• InChIKey: GLBFPGIAYRBDLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]acetamide
• 别名: N-[2-(1-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.622796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2920219
• LogD (pH = 7.4): 3.0604596
• Log P: 3.8015184
• 摩尔折射率: 134.2466 cm^3
• 极化性: 49.771263 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 4.5
• LOG S: -4.75
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7