4,5-dimethyl-N-(prop-2-en-1-yl)-N-(propan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 653033
• 分子式: C13H19NOS
• 平均质量: 237.36106
• 单一同位素质量: 237.11873523
• SMILES: c1(C(=O)N(C(C)C)CC=C)sc(c(c1)C)C
• Canonical SMILES: C=CCN(C(=O)c1sc(c(c1)C)C)C(C)C
• InChI: InChI=1S/C13H19NOS/c1-6-7-14(9(2)3)13(15)12-8-10(4)11(5)16-12/h6,8-9H,1,7H2,2-5H3
• InChIKey: XZIRAMIIOMGTOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-N-(prop-2-en-1-yl)-N-(propan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-isopropyl-4,5-dimethyl-N-(prop-2-en-1-yl)thiophene-2-carboxamide
• 别名: N-allyl-N-isopropyl-4,5-dimethylthiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.8480346
• LogD (pH = 7.4): 3.8480346
• Log P: 3.8480346
• 摩尔折射率: 70.2473 cm^3
• 极化性: 26.152252 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.82
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4