ethyl 2-{[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}acetate

• ChemBase编号: 528329
• 分子式: C13H19NO2S
• 平均质量: 253.36046
• 单一同位素质量: 253.11364985
• SMILES: s1c(ccc1C)CN(CC(=O)OCC)CC=C
• Canonical SMILES: C=CCN(Cc1ccc(s1)C)CC(=O)OCC
• InChI: InChI=1S/C13H19NO2S/c1-4-8-14(10-13(15)16-5-2)9-12-7-6-11(3)17-12/h4,6-7H,1,5,8-10H2,2-3H3
• InChIKey: JOAOVPUHSMMECA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}acetate
• IUPAC传统名: ethyl 2-{[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}acetate
• 别名: ethyl {allyl[(5-methyl-2-thienyl)methyl]amino}acetate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4904165
• LogD (pH = 7.4): 3.1642003
• Log P: 3.18532
• 摩尔折射率: 71.3119 cm^3
• 极化性: 27.521194 Å^3
• 极化表面积: 29.54 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: 0
• Log P: 3.48
• LOG S: -3.01
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8