2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide

• ChemBase编号: 195268
• 分子式: C27H37NO3
• 平均质量: 423.58758
• 单一同位素质量: 423.27734405
• SMILES: C1(CC(OCC1)C(C)C)(CC(=O)NCc1ccc(OC(C)C)cc1)c1ccc(cc1)C
• Canonical SMILES: O=C(CC1(CCOC(C1)C(C)C)c1ccc(cc1)C)NCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C27H37NO3/c1-19(2)25-16-27(14-15-30-25,23-10-6-21(5)7-11-23)17-26(29)28-18-22-8-12-24(13-9-22)31-20(3)4/h6-13,19-20,25H,14-18H2,1-5H3,(H,28,29)
• InChIKey: VCSJWHQCEMLEMY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251178
• PubChem CID: 4420359

理论计算性质

• Acid pKa: 15.801492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.3945217
• LogD (pH = 7.4): 5.3945227
• Log P: 5.3945227
• 摩尔折射率: 125.9573 cm^3
• 极化性: 49.327194 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds