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

• ChemBase编号: 202962
• 分子式: C23H37NO3
• 平均质量: 375.54478
• 单一同位素质量: 375.27734405
• SMILES: c12c(OCO1)ccc(c2)CNCCC1(CC(OCC1)(CC)C)CCC(C)C
• Canonical SMILES: CCC1(C)OCCC(C1)(CCNCc1ccc2c(c1)OCO2)CCC(C)C
• InChI: InChI=1S/C23H37NO3/c1-5-22(4)16-23(11-13-27-22,9-8-18(2)3)10-12-24-15-19-6-7-20-21(14-19)26-17-25-20/h6-7,14,18,24H,5,8-13,15-17H2,1-4H3
• InChIKey: APCKQTTXNMXHEO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258872
• PubChem CID: 3344863

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8850864
• LogD (pH = 7.4): 2.8108459
• Log P: 5.0836763
• 摩尔折射率: 109.4521 cm^3
• 极化性: 43.749645 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds