[5-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)furan-2-yl]methanol

• ChemBase编号: 589378
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: c1(c(ccs1)C)CN(Cc1oc(cc1)CO)Cc1ncccc1
• Canonical SMILES: OCc1ccc(o1)CN(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C18H20N2O2S/c1-14-7-9-23-18(14)12-20(10-15-4-2-3-8-19-15)11-16-5-6-17(13-21)22-16/h2-9,21H,10-13H2,1H3
• InChIKey: OYVULMRBIWCLQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)furan-2-yl]methanol
• 别名: (5-{[[(3-methyl-2-thienyl)methyl](pyridin-2-ylmethyl)amino]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.725999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6127492
• LogD (pH = 7.4): 2.7821314
• Log P: 2.866589
• 摩尔折射率: 92.1622 cm^3
• 极化性: 35.390903 Å^3
• 极化表面积: 49.5 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: 2.15
• LOG S: -1.12
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7