N-{2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide

• ChemBase编号: 194407
• 分子式: C29H41NO3
• 平均质量: 451.64074
• 单一同位素质量: 451.30864418
• SMILES: C1(CC(OCC1)C(C)C)(c1ccc(cc1)C)CCN(C(=O)C)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN(C(=O)C)CCC1(CCOC(C1)C(C)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C29H41NO3/c1-21(2)28-19-29(16-18-32-28,26-11-7-23(5)8-12-26)15-17-30(24(6)31)20-25-9-13-27(14-10-25)33-22(3)4/h7-14,21-22,28H,15-20H2,1-6H3
• InChIKey: QIZGCKNXFZPTNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide
• IUPAC传统名: N-[(4-isopropoxyphenyl)methyl]-N-{2-[2-isopropyl-4-(4-methylphenyl)oxan-4-yl]ethyl}acetamide

登记号

• PubChem SID: 164250317
• PubChem CID: 3396608

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.796993
• LogD (pH = 7.4): 5.7969933
• Log P: 5.7969933
• 摩尔折射率: 135.4997 cm^3
• 极化性: 53.016777 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: 2 Diastereomers
• 分类: Derivatives & analogs of Natural Compounds