N-[(3,4-dimethoxyphenyl)methyl]-N-{2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}acetamide

• ChemBase编号: 197359
• 分子式: C23H37NO4
• 平均质量: 391.54418
• 单一同位素质量: 391.27225867
• SMILES: C1(CC(OCC1)(C)C)(CCN(C(=O)C)Cc1cc(c(cc1)OC)OC)C(C)C
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)C)CCC1(CCOC(C1)(C)C)C(C)C
• InChI: InChI=1S/C23H37NO4/c1-17(2)23(11-13-28-22(4,5)16-23)10-12-24(18(3)25)15-19-8-9-20(26-6)21(14-19)27-7/h8-9,14,17H,10-13,15-16H2,1-7H3
• InChIKey: YLLVUYCHRPRTOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N-{2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(4-isopropyl-2,2-dimethyloxan-4-yl)ethyl]acetamide

登记号

• PubChem SID: 164253269
• PubChem CID: 3788092

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3433824
• LogD (pH = 7.4): 3.3433828
• Log P: 3.3433828
• 摩尔折射率: 112.4515 cm^3
• 极化性: 44.155323 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 2 Diastereomers
• 分类: Derivatives & analogs of Natural Compounds