N-[2-(3-methylthiophen-2-yl)ethyl]morpholine-2-carboxamide

• ChemBase编号: 444772
• 分子式: C12H18N2O2S
• 平均质量: 254.34852
• 单一同位素质量: 254.10889883
• SMILES: c1(c(ccs1)C)CCNC(=O)C1OCCNC1
• Canonical SMILES: O=C(C1CNCCO1)NCCc1sccc1C
• InChI: InChI=1S/C12H18N2O2S/c1-9-3-7-17-11(9)2-4-14-12(15)10-8-13-5-6-16-10/h3,7,10,13H,2,4-6,8H2,1H3,(H,14,15)
• InChIKey: YZPWGIQGRUHTPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylthiophen-2-yl)ethyl]morpholine-2-carboxamide
• IUPAC传统名: N-[2-(3-methylthiophen-2-yl)ethyl]morpholine-2-carboxamide
• 别名: N-[2-(3-methyl-2-thienyl)ethyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.278142
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0589365
• LogD (pH = 7.4): 0.6375392
• Log P: 1.1347312
• 摩尔折射率: 67.7258 cm^3
• 极化性: 26.350403 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 0.18
• LOG S: -2.52
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4