3-(5-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 793358
• 分子式: C19H23NO2S
• 平均质量: 329.45642
• 单一同位素质量: 329.14494998
• SMILES: s1c(cc(C#CCO)c1)CN(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(Cc1scc(c1)C#CCO)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H23NO2S/c1-16-5-7-17(8-6-16)13-20(9-11-22-2)14-19-12-18(15-23-19)4-3-10-21/h5-8,12,15,21H,9-11,13-14H2,1-2H3
• InChIKey: OEYZERMPFNNBGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[(2-methoxyethyl)(4-methylbenzyl)amino]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0187023
• LogD (pH = 7.4): 2.7911036
• Log P: 3.7249372
• 摩尔折射率: 94.6357 cm^3
• 极化性: 36.792698 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.95
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 9