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

• ChemBase编号: 445317
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(nc(c(o1)C)CN1CC(CC1)N(C)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C20H29N3O2/c1-13-14(2)19(24-6)8-7-17(13)20-21-18(15(3)25-20)12-23-10-9-16(11-23)22(4)5/h7-8,16H,9-12H2,1-6H3
• InChIKey: ZUWUFHYNSVYDAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41502482
• LogD (pH = 7.4): 0.9301694
• Log P: 2.9983554
• 摩尔折射率: 112.1705 cm^3
• 极化性: 39.612267 Å^3
• 极化表面积: 41.74 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: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.38
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5