N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]thiophene-2-carboxamide

• ChemBase编号: 194735
• 分子式: C22H29NO2S
• 平均质量: 371.53616
• 单一同位素质量: 371.19190017
• SMILES: c1(C(=O)NCCC(C2CC(OCC2)(C)C)Cc2ccccc2)sccc1
• Canonical SMILES: O=C(c1cccs1)NCCC(C1CCOC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H29NO2S/c1-22(2)16-19(11-13-25-22)18(15-17-7-4-3-5-8-17)10-12-23-21(24)20-9-6-14-26-20/h3-9,14,18-19H,10-13,15-16H2,1-2H3,(H,23,24)
• InChIKey: WJCLVGYMVXGTON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]thiophene-2-carboxamide
• IUPAC传统名: N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]thiophene-2-carboxamide

登记号

• PubChem SID: 164250645
• PubChem CID: 3601557

理论计算性质

• Acid pKa: 14.160454
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7559576
• LogD (pH = 7.4): 4.755957
• Log P: 4.7559576
• 摩尔折射率: 107.7971 cm^3
• 极化性: 41.56508 Å^3
• 极化表面积: 38.33 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

• 简要说明: 2 Diastereomers
• 分类: Derivatives & analogs of Natural Compounds