(2H-1,3-benzodioxol-5-ylmethyl)[4-(2,2-dimethyloxan-4-yl)-4-(4-methylphenyl)butyl]amine

• ChemBase编号: 194575
• 分子式: C26H35NO3
• 平均质量: 409.561
• 单一同位素质量: 409.26169399
• SMILES: c12c(OCO1)ccc(c2)CNCCCC(C1CC(OCC1)(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(C1CCOC(C1)(C)C)CCCNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H35NO3/c1-19-6-9-21(10-7-19)23(22-12-14-30-26(2,3)16-22)5-4-13-27-17-20-8-11-24-25(15-20)29-18-28-24/h6-11,15,22-23,27H,4-5,12-14,16-18H2,1-3H3
• InChIKey: LXJMHRPUYRUYNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)[4-(2,2-dimethyloxan-4-yl)-4-(4-methylphenyl)butyl]amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)[4-(2,2-dimethyloxan-4-yl)-4-(4-methylphenyl)butyl]amine

登记号

• PubChem SID: 164250485
• PubChem CID: 4670964

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.271471
• LogD (pH = 7.4): 3.24641
• Log P: 5.463763
• 摩尔折射率: 120.9882 cm^3
• 极化性: 47.673927 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

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