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

• ChemBase编号: 678985
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C26H31N3O3/c1-19-25(18-29-16-7-6-10-22(29)14-15-27-20(2)30)28-26(31-19)21-9-8-13-24(17-21)32-23-11-4-3-5-12-23/h3-5,8-9,11-13,17,22H,6-7,10,14-16,18H2,1-2H3,(H,27,30)
• InChIKey: SJKYUKHGVOXUFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.59893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1643515
• LogD (pH = 7.4): 2.9309833
• Log P: 3.6545804
• 摩尔折射率: 135.3512 cm^3
• 极化性: 49.10102 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.71
• LOG S: -4.36
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 8