ethyl[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](oxan-4-ylmethyl)amine

• ChemBase编号: 479347
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN(CC1CCOCC1)CC
• Canonical SMILES: CCN(Cc1cc2OCOc2cc1OC)CC1CCOCC1
• InChI: InChI=1S/C17H25NO4/c1-3-18(10-13-4-6-20-7-5-13)11-14-8-16-17(22-12-21-16)9-15(14)19-2/h8-9,13H,3-7,10-12H2,1-2H3
• InChIKey: UJNJNOOHWNKHIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](oxan-4-ylmethyl)amine
• IUPAC传统名: ethyl[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](oxan-4-ylmethyl)amine
• 别名: N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0136057
• LogD (pH = 7.4): 0.6045622
• Log P: 2.1587996
• 摩尔折射率: 84.8729 cm^3
• 极化性: 33.373554 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.76
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 6