4-(3,4-dimethoxyphenyl)-4-(acetamidomethyl)cyclohexyl acetate

• ChemBase编号: 182293
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: [C@]1(c2cc(c(cc2)OC)OC)(CNC(=O)C)CCC(OC(=O)C)CC1
• Canonical SMILES: COc1cc(ccc1OC)[C@@]1(CCC(CC1)OC(=O)C)CNC(=O)C
• InChI: InChI=1S/C19H27NO5/c1-13(21)20-12-19(9-7-16(8-10-19)25-14(2)22)15-5-6-17(23-3)18(11-15)24-4/h5-6,11,16H,7-10,12H2,1-4H3,(H,20,21)/t16?,19-
• InChIKey: JTOFCDVHLIDRKW-GOENTQTQSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dimethoxyphenyl)-4-(acetamidomethyl)cyclohexyl acetate
• IUPAC传统名: 4-(3,4-dimethoxyphenyl)-4-(acetamidomethyl)cyclohexyl acetate

登记号

• PubChem SID: 164238203
• PubChem CID: 825058

理论计算性质

• Acid pKa: 15.531872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5585396
• LogD (pH = 7.4): 1.5585402
• Log P: 1.5585402
• 摩尔折射率: 93.3481 cm^3
• 极化性: 36.888084 Å^3
• 极化表面积: 73.86 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: Rare Derivatives of Natural Compounds