2-(3-{[ethyl(oxan-2-ylmethyl)amino]methyl}phenoxy)acetamide

• ChemBase编号: 586480
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(COc1cc(CN(CC2OCCCC2)CC)ccc1)N
• Canonical SMILES: CCN(Cc1cccc(c1)OCC(=O)N)CC1CCCCO1
• InChI: InChI=1S/C17H26N2O3/c1-2-19(12-16-7-3-4-9-21-16)11-14-6-5-8-15(10-14)22-13-17(18)20/h5-6,8,10,16H,2-4,7,9,11-13H2,1H3,(H2,18,20)
• InChIKey: OGFNMGSPQWKUMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[ethyl(oxan-2-ylmethyl)amino]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[ethyl(oxan-2-ylmethyl)amino]methyl}phenoxy)acetamide
• 别名: 2-(3-{[ethyl(tetrahydro-2H-pyran-2-ylmethyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.523647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.365977
• LogD (pH = 7.4): 0.34406063
• Log P: 1.6479777
• 摩尔折射率: 86.575 cm^3
• 极化性: 33.955326 Å^3
• 极化表面积: 64.79 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.87
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 8