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

• ChemBase编号: 519655
• 分子式: C20H21NOS
• 平均质量: 323.45184
• 单一同位素质量: 323.1343853
• SMILES: s1c(cc(C#CCO)c1)CN(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(Cc1scc(c1)C#CCO)CC#Cc1ccccc1
• InChI: InChI=1S/C20H21NOS/c1-2-12-21(13-6-10-18-8-4-3-5-9-18)16-20-15-19(17-23-20)11-7-14-22/h3-5,8-9,15,17,22H,2,12-14,16H2,1H3
• InChIKey: XXELICFISCDYIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 2
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.29
• 极化表面积: 23.47 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.091495
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1221404
• LogD (pH = 7.4): 3.8887017
• Log P: 4.6116657
• 摩尔折射率: 93.4555 cm^3
• 极化性: 36.92731 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 9