(3E)-N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]pent-3-enamide

• ChemBase编号: 842839
• 分子式: C14H21NO2S
• 平均质量: 267.38704
• 单一同位素质量: 267.12929992
• SMILES: s1c(ccc1C)CN(C(=O)C/C=C/C)CCCO
• Canonical SMILES: OCCCN(C(=O)C/C=C/C)Cc1ccc(s1)C
• InChI: InChI=1S/C14H21NO2S/c1-3-4-6-14(17)15(9-5-10-16)11-13-8-7-12(2)18-13/h3-4,7-8,16H,5-6,9-11H2,1-2H3/b4-3+
• InChIKey: HYJSYPNPBBKUGX-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]pent-3-enamide
• IUPAC传统名: (3E)-N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]pent-3-enamide
• 别名: (3E)-N-(3-hydroxypropyl)-N-[(5-methyl-2-thienyl)methyl]pent-3-enamide

理论计算性质

JChem

• Acid pKa: 15.932504
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2978883
• LogD (pH = 7.4): 2.2978883
• Log P: 2.2978883
• 摩尔折射率: 76.9213 cm^3
• 极化性: 28.902351 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 2.41
• LOG S: -3.21
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7