N-{4-methyl-3-[4-(propan-2-yloxy)phenyl]pentyl}-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide

• ChemBase编号: 194071
• 分子式: C27H39NO3
• 平均质量: 425.60346
• 单一同位素质量: 425.29299411
• SMILES: N(C(=O)C)(CCC(c1ccc(OC(C)C)cc1)C(C)C)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN(C(=O)C)CCC(c1ccc(cc1)OC(C)C)C(C)C)C
• InChI: InChI=1S/C27H39NO3/c1-19(2)27(24-10-14-26(15-11-24)31-21(5)6)16-17-28(22(7)29)18-23-8-12-25(13-9-23)30-20(3)4/h8-15,19-21,27H,16-18H2,1-7H3
• InChIKey: FRRDSVNYKUBDHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-methyl-3-[4-(propan-2-yloxy)phenyl]pentyl}-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide
• IUPAC传统名: N-[3-(4-isopropoxyphenyl)-4-methylpentyl]-N-[(4-isopropoxyphenyl)methyl]acetamide

登记号

• PubChem SID: 164249981
• PubChem CID: 3710398

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.84927
• LogD (pH = 7.4): 5.8492703
• Log P: 5.8492703
• 摩尔折射率: 127.7999 cm^3
• 极化性: 50.12395 Å^3
• 极化表面积: 38.77 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: 2 Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds