N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}acetamide

• ChemBase编号: 197390
• 分子式: C22H33NO4
• 平均质量: 375.50172
• 单一同位素质量: 375.24095854
• SMILES: C1(CC(OCC1)(C)C)(CCN(C(=O)C)Cc1cc2c(OCO2)cc1)C(C)C
• Canonical SMILES: CC(=O)N(Cc1ccc2c(c1)OCO2)CCC1(CCOC(C1)(C)C)C(C)C
• InChI: InChI=1S/C22H33NO4/c1-16(2)22(9-11-27-21(4,5)14-22)8-10-23(17(3)24)13-18-6-7-19-20(12-18)26-15-25-19/h6-7,12,16H,8-11,13-15H2,1-5H3
• InChIKey: TYUIQBSNZJOMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[2-(4-isopropyl-2,2-dimethyloxan-4-yl)ethyl]acetamide

登记号

• PubChem SID: 164253300
• PubChem CID: 3722774

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2819583
• LogD (pH = 7.4): 3.2819588
• Log P: 3.2819588
• 摩尔折射率: 105.292 cm^3
• 极化性: 41.583775 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 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