ethyl[(3-methylthiophen-2-yl)methyl](oxan-4-ylmethyl)amine

• ChemBase编号: 842119
• 分子式: C14H23NOS
• 平均质量: 253.40352
• 单一同位素质量: 253.15003536
• SMILES: c1(c(ccs1)C)CN(CC1CCOCC1)CC
• Canonical SMILES: CCN(Cc1sccc1C)CC1CCOCC1
• InChI: InChI=1S/C14H23NOS/c1-3-15(10-13-4-7-16-8-5-13)11-14-12(2)6-9-17-14/h6,9,13H,3-5,7-8,10-11H2,1-2H3
• InChIKey: GYUDNJGPCWEMOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(3-methylthiophen-2-yl)methyl](oxan-4-ylmethyl)amine
• IUPAC传统名: ethyl[(3-methylthiophen-2-yl)methyl](oxan-4-ylmethyl)amine
• 别名: N-[(3-methyl-2-thienyl)methyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.35312286
• LogD (pH = 7.4): 0.42590833
• Log P: 3.1195402
• 摩尔折射率: 74.5739 cm^3
• 极化性: 28.796684 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.48
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5