3-{[(furan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}phenol

• ChemBase编号: 474181
• 分子式: C17H17NO2S
• 平均质量: 299.38738
• 单一同位素质量: 299.09799979
• SMILES: c1(cscc1)CN(Cc1occc1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C17H17NO2S/c19-16-4-1-3-14(9-16)10-18(11-15-6-8-21-13-15)12-17-5-2-7-20-17/h1-9,13,19H,10-12H2
• InChIKey: WRHCCOFMXPBPOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.419868
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.192839
• LogD (pH = 7.4): 3.681172
• Log P: 3.900712
• 摩尔折射率: 85.3035 cm^3
• 极化性: 32.674217 Å^3
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -2.84
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 6