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

• ChemBase编号: 550082
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: c1(CN(Cc2cscc2)Cc2cnccc2)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN(Cc1cscc1)Cc1cccnc1)O
• InChI: InChI=1S/C19H20N2O2S/c1-23-19-6-2-5-18(22)17(19)13-21(12-16-7-9-24-14-16)11-15-4-3-8-20-10-15/h2-10,14,22H,11-13H2,1H3
• InChIKey: LIVZXSJWBNCBJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.94
• LOG S: -1.31
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.4832494
• LogD (pH = 7.4): 3.0807095
• Log P: 3.2468717
• 摩尔折射率: 97.2189 cm^3
• 极化性: 37.4294 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.757406
• 质子受体: 4
• 质子供体: 1