2-(3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenoxy)acetamide

• ChemBase编号: 704707
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: C(=O)(COc1cc(CN(CC2OCCOC2)C)ccc1)N
• Canonical SMILES: CN(Cc1cccc(c1)OCC(=O)N)CC1COCCO1
• InChI: InChI=1S/C15H22N2O4/c1-17(9-14-10-19-5-6-20-14)8-12-3-2-4-13(7-12)21-11-15(16)18/h2-4,7,14H,5-6,8-11H2,1H3,(H2,16,18)
• InChIKey: NXYMOQCWFGEYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenoxy)acetamide
• 别名: 2-(3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.648549
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3756921
• LogD (pH = 7.4): -0.6021186
• Log P: 0.22230312
• 摩尔折射率: 78.7589 cm^3
• 极化性: 30.985365 Å^3
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.9
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 7