3-[5-({cyclopentyl[(3-methylthiophen-2-yl)methyl]amino}methyl)thiophen-2-yl]prop-2-yn-1-ol

• ChemBase编号: 666588
• 分子式: C19H23NOS2
• 平均质量: 345.52202
• 单一同位素质量: 345.12210636
• SMILES: c1(c(ccs1)C)CN(Cc1sc(C#CCO)cc1)C1CCCC1
• Canonical SMILES: OCC#Cc1ccc(s1)CN(C1CCCC1)Cc1sccc1C
• InChI: InChI=1S/C19H23NOS2/c1-15-10-12-22-19(15)14-20(16-5-2-3-6-16)13-18-9-8-17(23-18)7-4-11-21/h8-10,12,16,21H,2-3,5-6,11,13-14H2,1H3
• InChIKey: BIROEZPJVBNTIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({cyclopentyl[(3-methylthiophen-2-yl)methyl]amino}methyl)thiophen-2-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[5-({cyclopentyl[(3-methylthiophen-2-yl)methyl]amino}methyl)thiophen-2-yl]prop-2-yn-1-ol
• 别名: 3-[5-({cyclopentyl[(3-methyl-2-thienyl)methyl]amino}methyl)-2-thienyl]prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.009595
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.789552
• LogD (pH = 7.4): 3.082967
• Log P: 5.1719356
• 摩尔折射率: 96.6794 cm^3
• 极化性: 37.70922 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.77
• LOG S: -3.93
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 7