2-(2,5-dimethylphenoxy)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylpropanamide

• ChemBase编号: 550277
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)C(Oc1c(ccc(c1)C)C)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)C(Oc1cc(C)ccc1C)C)C
• InChI: InChI=1S/C19H29NO4/c1-14-5-6-15(2)17(11-14)24-16(3)18(22)20(4)12-19(13-21)7-9-23-10-8-19/h5-6,11,16,21H,7-10,12-13H2,1-4H3
• InChIKey: RETNPEHDRNCKMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylpropanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylpropanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.060201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.048591
• LogD (pH = 7.4): 2.048591
• Log P: 2.048591
• 摩尔折射率: 94.264 cm^3
• 极化性: 36.5883 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 2.31
• LOG S: -3.62
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6