N-[(3,4-dimethoxyphenyl)methyl]-4-phenyloxane-4-carboxamide

• ChemBase编号: 225181
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: C(=O)(C1(c2ccccc2)CCOCC1)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)C2(CCOCC2)c2ccccc2)ccc1OC
• InChI: InChI=1S/C21H25NO4/c1-24-18-9-8-16(14-19(18)25-2)15-22-20(23)21(10-12-26-13-11-21)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,22,23)
• InChIKey: XVJBSPXFVXLZID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-4-phenyloxane-4-carboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-4-phenyloxane-4-carboxamide

登记号

• PubChem SID: 164281091
• PubChem CID: 56723740

理论计算性质

• Acid pKa: 15.188069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7133424
• LogD (pH = 7.4): 2.7133424
• Log P: 2.7133424
• 摩尔折射率: 100.2483 cm^3
• 极化性: 39.01484 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6
• 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