N-{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase编号: 203006
• 分子式: C25H41NO3
• 平均质量: 403.59794
• 单一同位素质量: 403.30864418
• SMILES: N(C(=O)CC)(Cc1ccc(cc1)OC)CCC1(CC(OCC1)(C)C)CCC(C)C
• Canonical SMILES: CCC(=O)N(Cc1ccc(cc1)OC)CCC1(CCOC(C1)(C)C)CCC(C)C
• InChI: InChI=1S/C25H41NO3/c1-7-23(27)26(18-21-8-10-22(28-6)11-9-21)16-14-25(13-12-20(2)3)15-17-29-24(4,5)19-25/h8-11,20H,7,12-19H2,1-6H3
• InChIKey: KAQNEFINEASZJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC传统名: N-{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}-N-[(4-methoxyphenyl)methyl]propanamide

登记号

• PubChem SID: 164258916
• PubChem CID: 4663331

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0907264
• LogD (pH = 7.4): 5.0907273
• Log P: 5.0907273
• 摩尔折射率: 119.8172 cm^3
• 极化性: 47.170227 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds