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

• ChemBase编号: 195692
• 分子式: C22H29NO3S
• 平均质量: 387.53556
• 单一同位素质量: 387.18681479
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)C(C)C)CCNC(=O)c1sccc1
• Canonical SMILES: COc1ccccc1C1(CCNC(=O)c2cccs2)CCOC(C1)C(C)C
• InChI: InChI=1S/C22H29NO3S/c1-16(2)19-15-22(11-13-26-19,17-7-4-5-8-18(17)25-3)10-12-23-21(24)20-9-6-14-27-20/h4-9,14,16,19H,10-13,15H2,1-3H3,(H,23,24)
• InChIKey: BBCRVOCQADCCJZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251602
• PubChem CID: 4313247

理论计算性质

• Acid pKa: 14.160152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3290954
• LogD (pH = 7.4): 4.3290954
• Log P: 4.3290954
• 摩尔折射率: 109.3422 cm^3
• 极化性: 42.31788 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7
• 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