N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-4-(2-methylpropoxy)benzamide

• ChemBase编号: 219849
• 分子式: C24H31NO4
• 平均质量: 397.50724
• 单一同位素质量: 397.22530848
• SMILES: C(=O)(NCC1(c2ccc(cc2)OC)CCOCC1)c1ccc(OCC(C)C)cc1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C24H31NO4/c1-18(2)16-29-22-8-4-19(5-9-22)23(26)25-17-24(12-14-28-15-13-24)20-6-10-21(27-3)11-7-20/h4-11,18H,12-17H2,1-3H3,(H,25,26)
• InChIKey: OGQGSWIUMJXUFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-4-(2-methylpropoxy)benzamide
• IUPAC传统名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-4-(2-methylpropoxy)benzamide

登记号

• PubChem SID: 164275759
• PubChem CID: 2958588

理论计算性质

• Acid pKa: 15.058451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9101136
• LogD (pH = 7.4): 3.9101145
• Log P: 3.9101145
• 摩尔折射率: 114.4903 cm^3
• 极化性: 44.32273 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