N-(2,2-dimethyloxan-4-yl)-6-methyl-3-(propan-2-yl)heptanamide

• ChemBase编号: 220839
• 分子式: C18H35NO2
• 平均质量: 297.476
• 单一同位素质量: 297.26677937
• SMILES: C(=O)(NC1CC(OCC1)(C)C)CC(CCC(C)C)C(C)C
• Canonical SMILES: CC(CCC(C(C)C)CC(=O)NC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C18H35NO2/c1-13(2)7-8-15(14(3)4)11-17(20)19-16-9-10-21-18(5,6)12-16/h13-16H,7-12H2,1-6H3,(H,19,20)
• InChIKey: KALBIOVQHQVRED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-6-methyl-3-(propan-2-yl)heptanamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-3-isopropyl-6-methylheptanamide

登记号

• PubChem SID: 164276749
• PubChem CID: 42648678

理论计算性质

• Acid pKa: 16.28384
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6361353
• LogD (pH = 7.4): 3.6361616
• Log P: 3.636162
• 摩尔折射率: 88.1728 cm^3
• 极化性: 35.055714 Å^3
• 极化表面积: 38.33 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