2-(3-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 336028
• 分子式: C18H25NO2S
• 平均质量: 319.4616
• 单一同位素质量: 319.16060005
• SMILES: N(Cc1cscc1)(Cc1cc(OCCO)ccc1)C(CC)C
• Canonical SMILES: OCCOc1cccc(c1)CN(C(CC)C)Cc1cscc1
• InChI: InChI=1S/C18H25NO2S/c1-3-15(2)19(13-17-7-10-22-14-17)12-16-5-4-6-18(11-16)21-9-8-20/h4-7,10-11,14-15,20H,3,8-9,12-13H2,1-2H3
• InChIKey: DVZIGLQEMIWXOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[sec-butyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)ethanol
• 别名: 2-(3-{[sec-butyl(3-thienylmethyl)amino]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6804093
• LogD (pH = 7.4): 2.2860847
• Log P: 3.8676898
• 摩尔折射率: 92.766 cm^3
• 极化性: 36.119938 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.8
• LOG S: -3.77
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 9