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

• ChemBase编号: 185508
• 分子式: C27H37NO4
• 平均质量: 439.58698
• 单一同位素质量: 439.27225867
• SMILES: C1(CC(OCC1)(C)C)(CCN(C(=O)CC)Cc1cc(c(cc1)OC)OC)c1ccccc1
• Canonical SMILES: CCC(=O)N(Cc1ccc(c(c1)OC)OC)CCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C27H37NO4/c1-6-25(29)28(19-21-12-13-23(30-4)24(18-21)31-5)16-14-27(22-10-8-7-9-11-22)15-17-32-26(2,3)20-27/h7-13,18H,6,14-17,19-20H2,1-5H3
• InChIKey: CDCNAKWYNBPQQX-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]propanamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]propanamide

登记号

• PubChem SID: 164241418
• PubChem CID: 3138612

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.446134
• LogD (pH = 7.4): 4.4461346
• Log P: 4.4461346
• 摩尔折射率: 128.0238 cm^3
• 极化性: 50.069656 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers (~2:1)
• 分类: Derivatives & analogs of Natural Compounds