N-{4-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]phenyl}acetamide

• ChemBase编号: 790821
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C1(CN(Cc2ccc(NC(=O)C)cc2)C)(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C17H26N2O3/c1-14(21)18-16-5-3-15(4-6-16)11-19(2)12-17(13-20)7-9-22-10-8-17/h3-6,20H,7-13H2,1-2H3,(H,18,21)
• InChIKey: ZKWIOBSOBINERH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]phenyl}acetamide
• IUPAC传统名: N-{4-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]phenyl}acetamide
• 别名: N-(4-{[{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}(methyl)amino]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.277447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.530352
• LogD (pH = 7.4): -0.93768835
• Log P: 0.6713695
• 摩尔折射率: 88.93 cm^3
• 极化性: 33.886932 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.86
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6