[5-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)furan-2-yl]methanol

• ChemBase编号: 645813
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: c1(oc(cc1)CO)CN(Cc1cscc1)CCN(C)C
• Canonical SMILES: OCc1ccc(o1)CN(Cc1cscc1)CCN(C)C
• InChI: InChI=1S/C15H22N2O2S/c1-16(2)6-7-17(9-13-5-8-20-12-13)10-14-3-4-15(11-18)19-14/h3-5,8,12,18H,6-7,9-11H2,1-2H3
• InChIKey: JHUNWXNYUNFJHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)furan-2-yl]methanol
• 别名: (5-{[[2-(dimethylamino)ethyl](3-thienylmethyl)amino]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6345551
• LogD (pH = 7.4): -0.08018936
• Log P: 1.6511002
• 摩尔折射率: 83.4225 cm^3
• 极化性: 31.989866 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -1.99
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 8