N-{2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}thiophene-2-carboxamide

• ChemBase编号: 198435
• 分子式: C17H27NO2S
• 平均质量: 309.46678
• 单一同位素质量: 309.17625011
• SMILES: c1(C(=O)NCCC2(CC(OCC2)(C)C)C(C)C)sccc1
• Canonical SMILES: CC(C1(CCNC(=O)c2cccs2)CCOC(C1)(C)C)C
• InChI: InChI=1S/C17H27NO2S/c1-13(2)17(8-10-20-16(3,4)12-17)7-9-18-15(19)14-6-5-11-21-14/h5-6,11,13H,7-10,12H2,1-4H3,(H,18,19)
• InChIKey: SFAMBPYBOIWAJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}thiophene-2-carboxamide
• IUPAC传统名: N-[2-(4-isopropyl-2,2-dimethyloxan-4-yl)ethyl]thiophene-2-carboxamide

登记号

• PubChem SID: 164254345
• PubChem CID: 3739463

理论计算性质

• Acid pKa: 14.160312
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4776318
• LogD (pH = 7.4): 3.4776318
• Log P: 3.4776318
• 摩尔折射率: 87.5762 cm^3
• 极化性: 33.892548 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds