N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 640323
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)COc1ccc(cc1)C(=O)CC)C
• InChI: InChI=1S/C19H27NO5/c1-3-17(22)15-4-6-16(7-5-15)25-12-18(23)20(2)13-19(14-21)8-10-24-11-9-19/h4-7,21H,3,8-14H2,1-2H3
• InChIKey: ZGDKKGDYPJMCFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.043725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7111673
• LogD (pH = 7.4): 0.7111673
• Log P: 0.7111673
• 摩尔折射率: 94.7174 cm^3
• 极化性: 36.81282 Å^3
• 极化表面积: 76.07 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: 1
• Log P: 1.27
• LOG S: -2.83
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 8