N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-N'-[(1-phenylcyclopentyl)methyl]ethanediamide

• ChemBase编号: 195263
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: C(=O)(C(=O)NCC1(c2ccc(cc2)OC)CCOCC1)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)C(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C27H34N2O4/c1-32-23-11-9-22(10-12-23)27(15-17-33-18-16-27)20-29-25(31)24(30)28-19-26(13-5-6-14-26)21-7-3-2-4-8-21/h2-4,7-12H,5-6,13-20H2,1H3,(H,28,30)(H,29,31)
• InChIKey: PJQSUVYFTDKBPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-N'-[(1-phenylcyclopentyl)methyl]ethanediamide
• IUPAC传统名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-N'-[(1-phenylcyclopentyl)methyl]ethanediamide

登记号

• PubChem SID: 164251173
• PubChem CID: 2959364

理论计算性质

• Acid pKa: 12.79827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5271552
• LogD (pH = 7.4): 3.5271537
• Log P: 3.5271552
• 摩尔折射率: 127.7633 cm^3
• 极化性: 49.869797 Å^3
• 极化表面积: 76.66 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