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

• ChemBase编号: 198253
• 分子式: C25H33NO4
• 平均质量: 411.53382
• 单一同位素质量: 411.24095854
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)C(C)C)CCNCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccccc1C1(CCNCc2ccc3c(c2)OCO3)CCOC(C1)C(C)C
• InChI: InChI=1S/C25H33NO4/c1-18(2)24-15-25(11-13-28-24,20-6-4-5-7-21(20)27-3)10-12-26-16-19-8-9-22-23(14-19)30-17-29-22/h4-9,14,18,24,26H,10-13,15-17H2,1-3H3
• InChIKey: NMPJHGCISZRRPQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254163
• PubChem CID: 4417134

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3269674
• LogD (pH = 7.4): 2.269661
• Log P: 4.52348
• 摩尔折射率: 117.4921 cm^3
• 极化性: 46.570774 Å^3
• 极化表面积: 48.95 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