N-[2-(4-ethylmorpholin-2-yl)ethyl]-3-methylthiophene-2-carboxamide

• ChemBase编号: 329797
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: c1(C(=O)NCCC2OCCN(C2)CC)c(ccs1)C
• Canonical SMILES: CCN1CCOC(C1)CCNC(=O)c1sccc1C
• InChI: InChI=1S/C14H22N2O2S/c1-3-16-7-8-18-12(10-16)4-6-15-14(17)13-11(2)5-9-19-13/h5,9,12H,3-4,6-8,10H2,1-2H3,(H,15,17)
• InChIKey: XPENADUKKMQLEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-3-methylthiophene-2-carboxamide
• 别名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-3-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.798797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20781365
• LogD (pH = 7.4): 1.415329
• Log P: 1.7505437
• 摩尔折射率: 78.342 cm^3
• 极化性: 29.826 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.6
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5