(2-methoxyethyl)({[3-(pyrimidin-2-yloxy)phenyl]methyl})(thiophen-2-ylmethyl)amine

• ChemBase编号: 496706
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(ncccn1)Oc1cc(CN(Cc2sccc2)CCOC)ccc1
• Canonical SMILES: COCCN(Cc1cccs1)Cc1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C19H21N3O2S/c1-23-11-10-22(15-18-7-3-12-25-18)14-16-5-2-6-17(13-16)24-19-20-8-4-9-21-19/h2-9,12-13H,10-11,14-15H2,1H3
• InChIKey: FOMZPZCYQOSZDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({[3-(pyrimidin-2-yloxy)phenyl]methyl})(thiophen-2-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)({[3-(pyrimidin-2-yloxy)phenyl]methyl})(thiophen-2-ylmethyl)amine
• 别名: (2-methoxyethyl)[3-(pyrimidin-2-yloxy)benzyl](2-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2382346
• LogD (pH = 7.4): 3.0077431
• Log P: 3.7605844
• 摩尔折射率: 99.9978 cm^3
• 极化性: 38.538544 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.42
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 9