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

• ChemBase编号: 225039
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: C1(C(=O)NCc2cc(c(cc2)OC)OC)(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H27NO5/c1-25-18-7-5-17(6-8-18)22(10-12-28-13-11-22)21(24)23-15-16-4-9-19(26-2)20(14-16)27-3/h4-9,14H,10-13,15H2,1-3H3,(H,23,24)
• InChIKey: ARNWJRNZPYBQAF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280949
• PubChem CID: 47717930

理论计算性质

• Acid pKa: 15.041976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5556712
• LogD (pH = 7.4): 2.5556712
• Log P: 2.5556712
• 摩尔折射率: 106.7115 cm^3
• 极化性: 41.537884 Å^3
• 极化表面积: 66.02 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