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

• ChemBase编号: 197670
• 分子式: C22H29NO2S
• 平均质量: 371.53616
• 单一同位素质量: 371.19190017
• SMILES: c1(C(=O)NCCC2(CC(OCC2)C(C)C)c2ccc(cc2)C)sccc1
• Canonical SMILES: CC(C1OCCC(C1)(CCNC(=O)c1cccs1)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H29NO2S/c1-16(2)19-15-22(11-13-25-19,18-8-6-17(3)7-9-18)10-12-23-21(24)20-5-4-14-26-20/h4-9,14,16,19H,10-13,15H2,1-3H3,(H,23,24)
• InChIKey: LUQWEIGNVATRAC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253580
• PubChem CID: 5181665

理论计算性质

• Acid pKa: 14.160152
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.000188
• LogD (pH = 7.4): 5.000188
• Log P: 5.000188
• 摩尔折射率: 107.9202 cm^3
• 极化性: 41.562553 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds