1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methoxypiperidine

• ChemBase编号: 630296
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: c1(nc(c(o1)C)CN1CC(OC)CCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COC1CCCN(C1)Cc1nc(oc1C)c1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C20H28N2O4/c1-13-18(24-4)9-8-16(19(13)25-5)20-21-17(14(2)26-20)12-22-10-6-7-15(11-22)23-3/h8-9,15H,6-7,10-12H2,1-5H3
• InChIKey: ALNKVQKSYVMQDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methoxypiperidine
• IUPAC传统名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methoxypiperidine
• 别名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methoxypiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6786892
• LogD (pH = 7.4): 2.357868
• Log P: 2.7790053
• 摩尔折射率: 111.2615 cm^3
• 极化性: 39.530228 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.13
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6