N-(2,2-dimethyloxan-4-yl)-4-(4-methoxyphenyl)oxane-4-carboxamide

• ChemBase编号: 225903
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCOCC1)NC1CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H29NO4/c1-19(2)14-16(8-11-25-19)21-18(22)20(9-12-24-13-10-20)15-4-6-17(23-3)7-5-15/h4-7,16H,8-14H2,1-3H3,(H,21,22)
• InChIKey: KISMDTOODVBCHO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281813
• PubChem CID: 71691914

理论计算性质

• Acid pKa: 15.423503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.804878
• LogD (pH = 7.4): 1.8048784
• Log P: 1.8048784
• 摩尔折射率: 96.705 cm^3
• 极化性: 37.922325 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 4
• 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