N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide

• ChemBase编号: 219864
• 分子式: C23H29NO5
• 平均质量: 399.48006
• 单一同位素质量: 399.20457303
• SMILES: C1(C(=O)NCCc2cc(c(cc2)OC)OC)(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H29NO5/c1-26-19-7-5-18(6-8-19)23(11-14-29-15-12-23)22(25)24-13-10-17-4-9-20(27-2)21(16-17)28-3/h4-9,16H,10-15H2,1-3H3,(H,24,25)
• InChIKey: BPZZNHUYYJOJPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide

登记号

• PubChem SID: 164275774
• PubChem CID: 4918194

理论计算性质

• Acid pKa: 15.262959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8443322
• LogD (pH = 7.4): 2.8443322
• Log P: 2.8443322
• 摩尔折射率: 111.4665 cm^3
• 极化性: 43.379295 Å^3
• 极化表面积: 66.02 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