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

• ChemBase编号: 395012
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)CC(C)C)CCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN1CCCC(C1)C(=O)CC(C)C)C
• InChI: InChI=1S/C23H32N2O4/c1-15(2)12-20(26)17-8-7-11-25(13-17)14-19-16(3)29-23(24-19)18-9-6-10-21(27-4)22(18)28-5/h6,9-10,15,17H,7-8,11-14H2,1-5H3
• InChIKey: WEEGWYHFBYCLSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.233156
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0319347
• LogD (pH = 7.4): 3.5804892
• Log P: 3.837762
• 摩尔折射率: 123.5211 cm^3
• 极化性: 44.513927 Å^3
• 极化表面积: 64.8 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: 6
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.33
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5