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

• ChemBase编号: 191932
• 分子式: C24H31NO3
• 平均质量: 381.50784
• 单一同位素质量: 381.23039386
• SMILES: C1(CC(OCC1)C(C)C)(c1ccccc1)CCNCc1cc2c(OCO2)cc1
• Canonical SMILES: CC(C1OCCC(C1)(CCNCc1ccc2c(c1)OCO2)c1ccccc1)C
• InChI: InChI=1S/C24H31NO3/c1-18(2)23-15-24(11-13-26-23,20-6-4-3-5-7-20)10-12-25-16-19-8-9-21-22(14-19)28-17-27-21/h3-9,14,18,23,25H,10-13,15-17H2,1-2H3
• InChIKey: CNIGJORLWLOETQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247842
• PubChem CID: 2946035

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4810213
• LogD (pH = 7.4): 2.393723
• Log P: 4.6811514
• 摩尔折射率: 111.0289 cm^3
• 极化性: 44.062744 Å^3
• 极化表面积: 39.72 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