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

• ChemBase编号: 579100
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(nc(c(o1)C)CN1CCN(CC1)C(C)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H31N3O3/c1-14(2)24-11-9-23(10-12-24)13-18-16(4)27-21(22-18)17-7-8-19(25-5)15(3)20(17)26-6/h7-8,14H,9-13H2,1-6H3
• InChIKey: SCNIDSWGGOJNSK-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}-4-(propan-2-yl)piperazine
• IUPAC传统名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-isopropylpiperazine
• 别名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2582107
• LogD (pH = 7.4): 2.0297828
• Log P: 2.980919
• 摩尔折射率: 118.2243 cm^3
• 极化性: 42.205826 Å^3
• 极化表面积: 50.97 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: 2.64
• LOG S: -3.17
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 6