[(dimethyl-1,2-oxazol-4-yl)methyl]({[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl})methylamine

• ChemBase编号: 500066
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c(onc1C)C)CN(Cc1cc(CN2CCCC2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN(Cc1c(C)noc1C)C
• InChI: InChI=1S/C20H29N3O2/c1-15-19(16(2)25-21-15)14-22(3)12-17-7-8-20(24-4)18(11-17)13-23-9-5-6-10-23/h7-8,11H,5-6,9-10,12-14H2,1-4H3
• InChIKey: JBIAJCORDLKFNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl]({[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl})methylamine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl]({[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl})methylamine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1202648
• LogD (pH = 7.4): 1.0701452
• Log P: 2.5241156
• 摩尔折射率: 102.9434 cm^3
• 极化性: 38.994064 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.85
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 7