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

• ChemBase编号: 728082
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCCCC1CCNC(=O)C)C
• InChI: InChI=1S/C22H31N3O3/c1-15-13-18(8-9-21(15)27-4)22-24-20(16(2)28-22)14-25-12-6-5-7-19(25)10-11-23-17(3)26/h8-9,13,19H,5-7,10-12,14H2,1-4H3,(H,23,26)
• InChIKey: LCRMUJGFUQTCKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.628946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0055546467
• LogD (pH = 7.4): 1.7634043
• Log P: 2.5100434
• 摩尔折射率: 120.6148 cm^3
• 极化性: 43.046097 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.43
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6