3-(2,2-dimethyloxan-4-yl)-N-(4-methoxyphenyl)-4-phenylbutanamide

• ChemBase编号: 201206
• 分子式: C24H31NO3
• 平均质量: 381.50784
• 单一同位素质量: 381.23039386
• SMILES: C(=O)(Nc1ccc(cc1)OC)CC(C1CC(OCC1)(C)C)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC(C1CCOC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C24H31NO3/c1-24(2)17-19(13-14-28-24)20(15-18-7-5-4-6-8-18)16-23(26)25-21-9-11-22(27-3)12-10-21/h4-12,19-20H,13-17H2,1-3H3,(H,25,26)
• InChIKey: RTMADNHZXYVOOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethyloxan-4-yl)-N-(4-methoxyphenyl)-4-phenylbutanamide
• IUPAC传统名: 3-(2,2-dimethyloxan-4-yl)-N-(4-methoxyphenyl)-4-phenylbutanamide

登记号

• PubChem SID: 164257116
• PubChem CID: 2939023

理论计算性质

• Acid pKa: 14.773808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6700044
• LogD (pH = 7.4): 4.6700044
• Log P: 4.6700044
• 摩尔折射率: 113.6126 cm^3
• 极化性: 43.864822 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