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

• ChemBase编号: 202665
• 分子式: C22H35NO2
• 平均质量: 345.5188
• 单一同位素质量: 345.26677937
• SMILES: C1(CC(OCC1)(CC)C)(CCN(C(=O)C)Cc1ccccc1)C(C)C
• Canonical SMILES: CCC1(C)OCCC(C1)(CCN(C(=O)C)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C22H35NO2/c1-6-21(5)17-22(18(2)3,13-15-25-21)12-14-23(19(4)24)16-20-10-8-7-9-11-20/h7-11,18H,6,12-17H2,1-5H3
• InChIKey: LVLYBTXEWVKWEA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258575
• PubChem CID: 3334434

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.181247
• LogD (pH = 7.4): 4.1812477
• Log P: 4.1812477
• 摩尔折射率: 104.0491 cm^3
• 极化性: 40.979126 Å^3
• 极化表面积: 29.54 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

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