2-(4-{[ethyl(oxan-4-ylmethyl)amino]methyl}phenoxy)-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 684406
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)COc2ccc(CN(CC3CCOCC3)CC)cc2)CCOCC1
• Canonical SMILES: CCN(Cc1ccc(cc1)OCC(=O)N1CCOCC1)CC1CCOCC1
• InChI: InChI=1S/C21H32N2O4/c1-2-22(16-19-7-11-25-12-8-19)15-18-3-5-20(6-4-18)27-17-21(24)23-9-13-26-14-10-23/h3-6,19H,2,7-17H2,1H3
• InChIKey: YNGHQJXXESRDJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[ethyl(oxan-4-ylmethyl)amino]methyl}phenoxy)-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[ethyl(oxan-4-ylmethyl)amino]methyl}phenoxy)-1-(morpholin-4-yl)ethanone
• 别名: N-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.544203
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.018404
• LogD (pH = 7.4): -1.0590065
• Log P: 1.4354585
• 摩尔折射率: 105.8807 cm^3
• 极化性: 41.28944 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.64
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8