N-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)-3-[4-(propan-2-yloxy)phenyl]propanamide

• ChemBase编号: 192190
• 分子式: C26H35NO4
• 平均质量: 425.5604
• 单一同位素质量: 425.25660861
• SMILES: C(c1c(OC)cccc1)(CC(=O)NC1CC(OCC1)(C)C)c1ccc(OC(C)C)cc1
• Canonical SMILES: COc1ccccc1C(c1ccc(cc1)OC(C)C)CC(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C26H35NO4/c1-18(2)31-21-12-10-19(11-13-21)23(22-8-6-7-9-24(22)29-5)16-25(28)27-20-14-15-30-26(3,4)17-20/h6-13,18,20,23H,14-17H2,1-5H3,(H,27,28)
• InChIKey: BWVVFDXHZUGULT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)-3-[4-(propan-2-yloxy)phenyl]propanamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-3-(4-isopropoxyphenyl)-3-(2-methoxyphenyl)propanamide

登记号

• PubChem SID: 164248100
• PubChem CID: 2946615

理论计算性质

• Acid pKa: 15.392129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0094967
• LogD (pH = 7.4): 4.0094976
• Log P: 4.0094976
• 摩尔折射率: 122.9554 cm^3
• 极化性: 48.225258 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 8
• 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