(3E)-N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)pent-3-enamide

• ChemBase编号: 864003
• 分子式: C14H21NO2S
• 平均质量: 267.38704
• 单一同位素质量: 267.12929992
• SMILES: N(C(=O)C/C=C/C)(Cc1cscc1)C(CO)CC
• Canonical SMILES: C/C=C/CC(=O)N(C(CO)CC)Cc1cscc1
• InChI: InChI=1S/C14H21NO2S/c1-3-5-6-14(17)15(13(4-2)10-16)9-12-7-8-18-11-12/h3,5,7-8,11,13,16H,4,6,9-10H2,1-2H3/b5-3+
• InChIKey: XYHVVIZMWOIVEW-HWKANZROSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)pent-3-enamide
• IUPAC传统名: (3E)-N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)pent-3-enamide
• 别名: (3E)-N-[1-(hydroxymethyl)propyl]-N-(3-thienylmethyl)pent-3-enamide

理论计算性质

JChem

• Acid pKa: 15.094346
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3987255
• LogD (pH = 7.4): 2.3987257
• Log P: 2.3987257
• 摩尔折射率: 76.1583 cm^3
• 极化性: 28.979036 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: 2.5
• LOG S: -3.29
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7