N-{3-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]propanoyl}-N-[(4-methoxyphenyl)methyl]acetamide

• ChemBase编号: 200207
• 分子式: C23H35NO4
• 平均质量: 389.5283
• 单一同位素质量: 389.25660861
• SMILES: N(C(=O)CCC1(CC(OCC1)(C)C)C(C)C)(C(=O)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CCC1(CCOC(C1)(C)C)C(C)C)C(=O)C
• InChI: InChI=1S/C23H35NO4/c1-17(2)23(13-14-28-22(4,5)16-23)12-11-21(26)24(18(3)25)15-19-7-9-20(27-6)10-8-19/h7-10,17H,11-16H2,1-6H3
• InChIKey: BFBSQGWEYIKZKQ-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-methoxyphenyl)methyl]acetamide
• IUPAC传统名: N-[3-(4-isopropyl-2,2-dimethyloxan-4-yl)propanoyl]-N-[(4-methoxyphenyl)methyl]acetamide

登记号

• PubChem SID: 164256117
• PubChem CID: 4355251

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5317605
• LogD (pH = 7.4): 3.5317605
• Log P: 3.5317605
• 摩尔折射率: 110.6128 cm^3
• 极化性: 43.551147 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds