N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-[1-(1H-pyrrol-1-yl)cyclohexyl]acetamide

• ChemBase编号: 227708
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: n1(C2(CC(=O)NCC3(c4ccc(cc4)OC)CCOCC3)CCCCC2)cccc1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)CC1(CCCCC1)n1cccc1
• InChI: InChI=1S/C25H34N2O3/c1-29-22-9-7-21(8-10-22)24(13-17-30-18-14-24)20-26-23(28)19-25(11-3-2-4-12-25)27-15-5-6-16-27/h5-10,15-16H,2-4,11-14,17-20H2,1H3,(H,26,28)
• InChIKey: QJYWGIBXMQMVHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-[1-(1H-pyrrol-1-yl)cyclohexyl]acetamide
• IUPAC传统名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-[1-(pyrrol-1-yl)cyclohexyl]acetamide

登记号

• PubChem SID: 164283618
• PubChem CID: 71754831

理论计算性质

• Acid pKa: 15.847694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9074938
• LogD (pH = 7.4): 3.907495
• Log P: 3.907495
• 摩尔折射率: 118.37 cm^3
• 极化性: 46.370438 Å^3
• 极化表面积: 52.49 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