{[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 575642
• 分子式: C16H21NO2S
• 平均质量: 291.40844
• 单一同位素质量: 291.12929992
• SMILES: c1(cscc1)CN(Cc1cc(c(cc1)OC)COC)C
• Canonical SMILES: COCc1cc(ccc1OC)CN(Cc1ccsc1)C
• InChI: InChI=1S/C16H21NO2S/c1-17(10-14-6-7-20-12-14)9-13-4-5-16(19-3)15(8-13)11-18-2/h4-8,12H,9-11H2,1-3H3
• InChIKey: FKOYAUUXWBZMHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)(thiophen-3-ylmethyl)amine
• 别名: 1-[4-methoxy-3-(methoxymethyl)phenyl]-N-methyl-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.55117124
• LogD (pH = 7.4): 2.3243763
• Log P: 3.1376631
• 摩尔折射率: 84.3494 cm^3
• 极化性: 32.501427 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.03
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 7