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

• ChemBase编号: 477753
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: c1(cscc1)CN(Cc1c(OCCO)cccc1)Cc1occc1
• Canonical SMILES: OCCOc1ccccc1CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C19H21NO3S/c21-8-10-23-19-6-2-1-4-17(19)13-20(12-16-7-11-24-15-16)14-18-5-3-9-22-18/h1-7,9,11,15,21H,8,10,12-14H2
• InChIKey: BZPFYRLCHWGOLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7704498
• LogD (pH = 7.4): 3.186726
• Log P: 3.3565042
• 摩尔折射率: 96.0781 cm^3
• 极化性: 37.051174 Å^3
• 极化表面积: 45.84 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: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.5
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 9