3-(5-{[benzyl(1,3-thiazol-2-ylmethyl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 729430
• 分子式: C19H18N2OS2
• 平均质量: 354.48902
• 单一同位素质量: 354.08605521
• SMILES: n1c(scc1)CN(Cc1scc(C#CCO)c1)Cc1ccccc1
• Canonical SMILES: OCC#Cc1csc(c1)CN(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C19H18N2OS2/c22-9-4-7-17-11-18(24-15-17)13-21(14-19-20-8-10-23-19)12-16-5-2-1-3-6-16/h1-3,5-6,8,10-11,15,22H,9,12-14H2
• InChIKey: ATCMFHZRPBTSCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5537965
• LogD (pH = 7.4): 3.6465235
• Log P: 3.7149236
• 摩尔折射率: 97.699 cm^3
• 极化性: 38.021137 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.67
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 8