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

• ChemBase编号: 476490
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c1(ncccn1)Oc1cc(CN(Cc2cscc2)CC2OCCC2)ccc1
• Canonical SMILES: C1COC(C1)CN(Cc1cscc1)Cc1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C21H23N3O2S/c1-4-17(12-19(5-1)26-21-22-8-3-9-23-21)13-24(14-18-7-11-27-16-18)15-20-6-2-10-25-20/h1,3-5,7-9,11-12,16,20H,2,6,10,13-15H2
• InChIKey: SMUWVLLSMLXXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (oxolan-2-ylmethyl)({[3-(pyrimidin-2-yloxy)phenyl]methyl})(thiophen-3-ylmethyl)amine
• IUPAC传统名: (oxolan-2-ylmethyl)({[3-(pyrimidin-2-yloxy)phenyl]methyl})(thiophen-3-ylmethyl)amine
• 别名: 1-[3-(pyrimidin-2-yloxy)phenyl]-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6895572
• LogD (pH = 7.4): 3.4452026
• Log P: 4.0937095
• 摩尔折射率: 107.4249 cm^3
• 极化性: 41.490364 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.11
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 8