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

• ChemBase编号: 555838
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(nc(c(o1)C)CN1CC(CC1)N(C)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C20H29N3O3/c1-13-18(24-5)8-7-16(19(13)25-6)20-21-17(14(2)26-20)12-23-10-9-15(11-23)22(3)4/h7-8,15H,9-12H2,1-6H3
• InChIKey: DDMIVGVKPQRMDI-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}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0804505
• LogD (pH = 7.4): 0.2619141
• Log P: 2.3272626
• 摩尔折射率: 113.5925 cm^3
• 极化性: 40.363346 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: 2.29
• LOG S: -2.77
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 6