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

• ChemBase编号: 503896
• 分子式: C18H23NO3S
• 平均质量: 333.44512
• 单一同位素质量: 333.1398646
• SMILES: c1(CN(Cc2cscc2)CC2OCCC2)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN(Cc1ccsc1)CC1CCCO1)O
• InChI: InChI=1S/C18H23NO3S/c1-21-18-6-2-5-17(20)16(18)12-19(10-14-7-9-23-13-14)11-15-4-3-8-22-15/h2,5-7,9,13,15,20H,3-4,8,10-12H2,1H3
• InChIKey: SOPCMPJJFVBCLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.868767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9267833
• LogD (pH = 7.4): 2.6463077
• Log P: 2.9572532
• 摩尔折射率: 93.0179 cm^3
• 极化性: 36.069965 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -2.95
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7