N-[(3,4-dimethoxyphenyl)methyl]-N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]propanamide

• ChemBase编号: 190914
• 分子式: C29H41NO4
• 平均质量: 467.64014
• 单一同位素质量: 467.3035588
• SMILES: N(C(=O)CC)(Cc1cc(c(cc1)OC)OC)CCC(C1CC(OCC1)(C)C)Cc1ccccc1
• Canonical SMILES: CCC(=O)N(Cc1ccc(c(c1)OC)OC)CCC(C1CCOC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C29H41NO4/c1-6-28(31)30(21-23-12-13-26(32-4)27(19-23)33-5)16-14-24(18-22-10-8-7-9-11-22)25-15-17-34-29(2,3)20-25/h7-13,19,24-25H,6,14-18,20-21H2,1-5H3
• InChIKey: ISYXBEVIZTZMNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]propanamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]propanamide

登记号

• PubChem SID: 164246824
• PubChem CID: 2940040

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.3222437
• LogD (pH = 7.4): 5.322244
• Log P: 5.322244
• 摩尔折射率: 137.2993 cm^3
• 极化性: 53.680813 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

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