4-[(5-cyclohexylthiophen-2-yl)methyl]morpholine-2-carboxamide

• ChemBase编号: 553854
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: s1c(ccc1CN1CC(C(=O)N)OCC1)C1CCCCC1
• Canonical SMILES: NC(=O)C1OCCN(C1)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C16H24N2O2S/c17-16(19)14-11-18(8-9-20-14)10-13-6-7-15(21-13)12-4-2-1-3-5-12/h6-7,12,14H,1-5,8-11H2,(H2,17,19)
• InChIKey: CGCKTHGRUTYHAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclohexylthiophen-2-yl)methyl]morpholine-2-carboxamide
• IUPAC传统名: 4-[(5-cyclohexylthiophen-2-yl)methyl]morpholine-2-carboxamide
• 别名: 4-[(5-cyclohexyl-2-thienyl)methyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.452342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2894654
• LogD (pH = 7.4): 2.6106844
• Log P: 2.7394493
• 摩尔折射率: 84.2699 cm^3
• 极化性: 32.976284 Å^3
• 极化表面积: 55.56 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: 1
• Log P: 2.19
• LOG S: -3.32
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 4