1-(4-{[ethyl(oxan-4-ylmethyl)amino]methyl}phenyl)ethan-1-one

• ChemBase编号: 665130
• 分子式: C17H25NO2
• 平均质量: 275.3859
• 单一同位素质量: 275.18852905
• SMILES: C(=O)(c1ccc(CN(CC2CCOCC2)CC)cc1)C
• Canonical SMILES: CCN(Cc1ccc(cc1)C(=O)C)CC1CCOCC1
• InChI: InChI=1S/C17H25NO2/c1-3-18(13-16-8-10-20-11-9-16)12-15-4-6-17(7-5-15)14(2)19/h4-7,16H,3,8-13H2,1-2H3
• InChIKey: RLSKDEFLTLAKEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[ethyl(oxan-4-ylmethyl)amino]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{[ethyl(oxan-4-ylmethyl)amino]methyl}phenyl)ethanone
• 别名: 1-(4-{[ethyl(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.086916
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9812011
• LogD (pH = 7.4): 0.5808655
• Log P: 2.250885
• 摩尔折射率: 83.0456 cm^3
• 极化性: 32.131042 Å^3
• 极化表面积: 29.54 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: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.08
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6