1-(1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase编号: 334612
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN1CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CCOc1ccc(cc1)c1nc(c(o1)C)CN1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C23H32N2O3/c1-5-27-20-10-8-18(9-11-20)23-24-21(17(4)28-23)15-25-12-6-7-19(14-25)22(26)13-16(2)3/h8-11,16,19H,5-7,12-15H2,1-4H3
• InChIKey: BMTBVPMPNYZZID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-3-methylbutan-1-one
• IUPAC传统名: 1-(1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-3-methylbutan-1-one
• 别名: 1-(1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)-3-methyl-1-butanone

理论计算性质

JChem

• Acid pKa: 19.21265
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4855106
• LogD (pH = 7.4): 4.065608
• Log P: 4.3522415
• 摩尔折射率: 121.8065 cm^3
• 极化性: 43.8321 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 4.52
• LOG S: -4.76
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5