N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]acetamide

• ChemBase编号: 185593
• 分子式: C26H35NO4
• 平均质量: 425.5604
• 单一同位素质量: 425.25660861
• SMILES: C1(CC(OCC1)(C)C)(CCN(C(=O)C)Cc1cc(c(cc1)OC)OC)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)C)CCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C26H35NO4/c1-20(28)27(18-21-11-12-23(29-4)24(17-21)30-5)15-13-26(22-9-7-6-8-10-22)14-16-31-25(2,3)19-26/h6-12,17H,13-16,18-19H2,1-5H3
• InChIKey: PEKCMKQLYHFDRC-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-phenyloxan-4-yl)ethyl]acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]acetamide

登记号

• PubChem SID: 164241503
• PubChem CID: 3129830

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7455986
• LogD (pH = 7.4): 3.745599
• Log P: 3.745599
• 摩尔折射率: 123.3969 cm^3
• 极化性: 48.226562 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: Isomers
• 分类: Derivatives & analogs of Natural Compounds