[5-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)furan-2-yl]methanol

• ChemBase编号: 316346
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: s1c(ccc1C)CN(Cc1oc(cc1)CO)Cc1ccncc1
• Canonical SMILES: OCc1ccc(o1)CN(Cc1ccc(s1)C)Cc1ccncc1
• InChI: InChI=1S/C18H20N2O2S/c1-14-2-5-18(23-14)12-20(10-15-6-8-19-9-7-15)11-16-3-4-17(13-21)22-16/h2-9,21H,10-13H2,1H3
• InChIKey: PZUYVUYIOOSNJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)furan-2-yl]methanol
• 别名: (5-{[[(5-methyl-2-thienyl)methyl](pyridin-4-ylmethyl)amino]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87290347
• LogD (pH = 7.4): 2.5325544
• Log P: 2.9175565
• 摩尔折射率: 92.6995 cm^3
• 极化性: 35.393326 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: 2.2
• LOG S: -1.16
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7