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

• ChemBase编号: 202457
• 分子式: C23H37NO2
• 平均质量: 359.54538
• 单一同位素质量: 359.28242943
• SMILES: C1(CC(OCC1)(CC)C)(CCN(C(=O)CC)Cc1ccccc1)C(C)C
• Canonical SMILES: CCC(=O)N(Cc1ccccc1)CCC1(CCOC(C1)(C)CC)C(C)C
• InChI: InChI=1S/C23H37NO2/c1-6-21(25)24(17-20-11-9-8-10-12-20)15-13-23(19(3)4)14-16-26-22(5,7-2)18-23/h8-12,19H,6-7,13-18H2,1-5H3
• InChIKey: KGQNTWJYGRFRTB-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}propanamide
• IUPAC传统名: N-benzyl-N-[2-(2-ethyl-4-isopropyl-2-methyloxan-4-yl)ethyl]propanamide

登记号

• PubChem SID: 164258367
• PubChem CID: 3719349

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.881783
• LogD (pH = 7.4): 4.8817835
• Log P: 4.8817835
• 摩尔折射率: 108.676 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

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