N-benzyl-N-{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}acetamide

• ChemBase编号: 203061
• 分子式: C23H37NO2
• 平均质量: 359.54538
• 单一同位素质量: 359.28242943
• SMILES: N(C(=O)C)(Cc1ccccc1)CCC1(CC(OCC1)(C)C)CCC(C)C
• Canonical SMILES: CC(CCC1(CCOC(C1)(C)C)CCN(C(=O)C)Cc1ccccc1)C
• InChI: InChI=1S/C23H37NO2/c1-19(2)11-12-23(14-16-26-22(4,5)18-23)13-15-24(20(3)25)17-21-9-7-6-8-10-21/h6-10,19H,11-18H2,1-5H3
• InChIKey: IHCCCNHDBGOQON-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258971
• PubChem CID: 3749397

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.547862
• LogD (pH = 7.4): 4.5478625
• Log P: 4.5478625
• 摩尔折射率: 108.7271 cm^3
• 极化性: 42.82418 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8
• 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