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

• ChemBase编号: 586018
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: c1(cscc1)CN(Cc1cc(c(cc1)OCC)CO)CCN(C)C
• Canonical SMILES: CCOc1ccc(cc1CO)CN(Cc1cscc1)CCN(C)C
• InChI: InChI=1S/C19H28N2O2S/c1-4-23-19-6-5-16(11-18(19)14-22)12-21(9-8-20(2)3)13-17-7-10-24-15-17/h5-7,10-11,15,22H,4,8-9,12-14H2,1-3H3
• InChIKey: QYJNKFGYJXRIBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46781963
• LogD (pH = 7.4): 1.1057111
• Log P: 2.8699892
• 摩尔折射率: 102.3659 cm^3
• 极化性: 39.482685 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.47
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10