N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)thiophene-3-carboxamide

• ChemBase编号: 850320
• 分子式: C17H15NOS
• 平均质量: 281.3721
• 单一同位素质量: 281.08743511
• SMILES: c1(C(=O)N(CC#Cc2ccccc2)CC=C)cscc1
• Canonical SMILES: C=CCN(C(=O)c1cscc1)CC#Cc1ccccc1
• InChI: InChI=1S/C17H15NOS/c1-2-11-18(17(19)16-10-13-20-14-16)12-6-9-15-7-4-3-5-8-15/h2-5,7-8,10,13-14H,1,11-12H2
• InChIKey: SDXLENUJIXFYTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)thiophene-3-carboxamide
• IUPAC传统名: N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)thiophene-3-carboxamide
• 别名: N-allyl-N-(3-phenylprop-2-yn-1-yl)thiophene-3-carboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.9812472
• LogD (pH = 7.4): 3.9812472
• Log P: 3.9812472
• 摩尔折射率: 81.4428 cm^3
• 极化性: 31.117704 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.71
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 6