[(4-ethynylphenyl)methyl](2-methoxyethyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 654876
• 分子式: C17H19NOS
• 平均质量: 285.40386
• 单一同位素质量: 285.11873523
• SMILES: C(#C)c1ccc(CN(Cc2sccc2)CCOC)cc1
• Canonical SMILES: COCCN(Cc1cccs1)Cc1ccc(cc1)C#C
• InChI: InChI=1S/C17H19NOS/c1-3-15-6-8-16(9-7-15)13-18(10-11-19-2)14-17-5-4-12-20-17/h1,4-9,12H,10-11,13-14H2,2H3
• InChIKey: VPXTYCKUJFZYPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethynylphenyl)methyl](2-methoxyethyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: [(4-ethynylphenyl)methyl](2-methoxyethyl)(thiophen-2-ylmethyl)amine
• 别名: (4-ethynylbenzyl)(2-methoxyethyl)(2-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.94941145
• LogD (pH = 7.4): 2.721802
• Log P: 3.6558568
• 摩尔折射率: 82.319 cm^3
• 极化性: 32.578392 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.45
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 8