2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide

• ChemBase编号: 195655
• 分子式: C25H32ClNO3
• 平均质量: 429.97948
• 单一同位素质量: 429.20707157
• SMILES: C1(CC(=O)NCc2ccc(OC(C)C)cc2)(c2ccc(cc2)Cl)CC(OCC1)(C)C
• Canonical SMILES: O=C(CC1(CCOC(C1)(C)C)c1ccc(cc1)Cl)NCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C25H32ClNO3/c1-18(2)30-22-11-5-19(6-12-22)16-27-23(28)15-25(13-14-29-24(3,4)17-25)20-7-9-21(26)10-8-20/h5-12,18H,13-17H2,1-4H3,(H,27,28)
• InChIKey: QFXXLWVIGVAWMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]-N-[(4-isopropoxyphenyl)methyl]acetamide

登记号

• PubChem SID: 164251565
• PubChem CID: 3465110

理论计算性质

• Acid pKa: 15.036901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8782263
• LogD (pH = 7.4): 4.878227
• Log P: 4.878227
• 摩尔折射率: 121.3635 cm^3
• 极化性: 47.565113 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