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

• ChemBase编号: 702603
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)C)CC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H27N3O4/c1-13-18(25-4)7-6-16(19(13)26-5)20-21-17(14(2)27-20)12-22-8-10-23(11-9-22)15(3)24/h6-7H,8-12H2,1-5H3
• InChIKey: IEFSJMUMKUFTJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.88149846
• LogD (pH = 7.4): 1.420579
• Log P: 1.4344302
• 摩尔折射率: 113.3281 cm^3
• 极化性: 40.054874 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.63
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5