(2-methoxyethyl)(oxolan-2-ylmethyl)[(5-phenylthiophen-2-yl)methyl]amine

• ChemBase编号: 669989
• 分子式: C19H25NO2S
• 平均质量: 331.4723
• 单一同位素质量: 331.16060005
• SMILES: s1c(ccc1CN(CC1OCCC1)CCOC)c1ccccc1
• Canonical SMILES: COCCN(Cc1ccc(s1)c1ccccc1)CC1CCCO1
• InChI: InChI=1S/C19H25NO2S/c1-21-13-11-20(14-17-8-5-12-22-17)15-18-9-10-19(23-18)16-6-3-2-4-7-16/h2-4,6-7,9-10,17H,5,8,11-15H2,1H3
• InChIKey: XXUZWRAKBVIFCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)(oxolan-2-ylmethyl)[(5-phenylthiophen-2-yl)methyl]amine
• IUPAC传统名: (2-methoxyethyl)(oxolan-2-ylmethyl)[(5-phenylthiophen-2-yl)methyl]amine
• 别名: (2-methoxyethyl)[(5-phenyl-2-thienyl)methyl](tetrahydrofuran-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9399231
• LogD (pH = 7.4): 2.6849482
• Log P: 3.8430688
• 摩尔折射率: 95.7091 cm^3
• 极化性: 38.706497 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.01
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 8