3-{2-[ethyl({[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl})amino]-1-hydroxyethyl}phenol

• ChemBase编号: 590428
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: c1(cc(sc1)CN(CC(c1cc(O)ccc1)O)CC)CN1CCCC1
• Canonical SMILES: CCN(CC(c1cccc(c1)O)O)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C20H28N2O2S/c1-2-21(14-20(24)17-6-5-7-18(23)11-17)13-19-10-16(15-25-19)12-22-8-3-4-9-22/h5-7,10-11,15,20,23-24H,2-4,8-9,12-14H2,1H3
• InChIKey: VALIZYYIDUNRQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[ethyl({[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl})amino]-1-hydroxyethyl}phenol
• IUPAC传统名: 3-{2-[ethyl({[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl})amino]-1-hydroxyethyl}phenol
• 别名: 3-[2-(ethyl{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}amino)-1-hydroxyethyl]phenol

理论计算性质

JChem

• Acid pKa: 9.565223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4700522
• LogD (pH = 7.4): 0.8541822
• Log P: 2.775703
• 摩尔折射率: 104.8789 cm^3
• 极化性: 40.525753 Å^3
• 极化表面积: 46.94 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: 2
• Log P: 2.92
• LOG S: -2.73
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8