2-hydroxy-N-methyl-N-[(4-phenoxyphenyl)methyl]butanamide

• ChemBase编号: 538955
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: C(=O)(N(Cc1ccc(Oc2ccccc2)cc1)C)C(O)CC
• Canonical SMILES: CCC(C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C)O
• InChI: InChI=1S/C18H21NO3/c1-3-17(20)18(21)19(2)13-14-9-11-16(12-10-14)22-15-7-5-4-6-8-15/h4-12,17,20H,3,13H2,1-2H3
• InChIKey: SVADSXZBZVTIBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-methyl-N-[(4-phenoxyphenyl)methyl]butanamide
• IUPAC传统名: 2-hydroxy-N-methyl-N-[(4-phenoxyphenyl)methyl]butanamide
• 别名: 2-hydroxy-N-methyl-N-(4-phenoxybenzyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.1809025
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9158628
• LogD (pH = 7.4): 2.915862
• Log P: 2.9158628
• 摩尔折射率: 85.8328 cm^3
• 极化性: 33.5285 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.15
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6