N-{3-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]propanoyl}-N-{[4-(propan-2-yloxy)phenyl]methyl}propanamide

• ChemBase编号: 198683
• 分子式: C26H41NO4
• 平均质量: 431.60804
• 单一同位素质量: 431.3035588
• SMILES: N(C(=O)CCC1(CC(OCC1)(C)C)C(C)C)(C(=O)CC)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CCC(=O)N(C(=O)CCC1(CCOC(C1)(C)C)C(C)C)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C26H41NO4/c1-8-23(28)27(17-21-9-11-22(12-10-21)31-20(4)5)24(29)13-14-26(19(2)3)15-16-30-25(6,7)18-26/h9-12,19-20H,8,13-18H2,1-7H3
• InChIKey: DJQRMWXMCYDMSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]propanoyl}-N-{[4-(propan-2-yloxy)phenyl]methyl}propanamide
• IUPAC传统名: N-[(4-isopropoxyphenyl)methyl]-N-[3-(4-isopropyl-2,2-dimethyloxan-4-yl)propanoyl]propanamide

登记号

• PubChem SID: 164254593
• PubChem CID: 3490402

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.005679
• LogD (pH = 7.4): 5.005679
• Log P: 5.005679
• 摩尔折射率: 124.4071 cm^3
• 极化性: 49.075935 Å^3
• 极化表面积: 55.84 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

• 分类: Derivatives & analogs of Natural Compounds