N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide

• ChemBase编号: 225112
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCOCC1)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)Nc1ccc(cc1OC)OC
• InChI: InChI=1S/C21H25NO5/c1-24-16-6-4-15(5-7-16)21(10-12-27-13-11-21)20(23)22-18-9-8-17(25-2)14-19(18)26-3/h4-9,14H,10-13H2,1-3H3,(H,22,23)
• InChIKey: BRJNWVULGPWMQB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281022
• PubChem CID: 27456240

理论计算性质

• Acid pKa: 12.417091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8487663
• LogD (pH = 7.4): 2.8487625
• Log P: 2.8487666
• 摩尔折射率: 103.6573 cm^3
• 极化性: 39.690132 Å^3
• 极化表面积: 66.02 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