2-{[3-(3-hydroxy-3-methylbutyl)phenyl]formamido}-N,N-dimethylacetamide

• ChemBase编号: 665391
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C(=O)(NCC(=O)N(C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(N(C)C)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C16H24N2O3/c1-16(2,21)9-8-12-6-5-7-13(10-12)15(20)17-11-14(19)18(3)4/h5-7,10,21H,8-9,11H2,1-4H3,(H,17,20)
• InChIKey: YIHRMRUOSCIJQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-hydroxy-3-methylbutyl)phenyl]formamido}-N,N-dimethylacetamide
• IUPAC传统名: 2-{[3-(3-hydroxy-3-methylbutyl)phenyl]formamido}-N,N-dimethylacetamide
• 别名: N-[2-(dimethylamino)-2-oxoethyl]-3-(3-hydroxy-3-methylbutyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.848109
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8289867
• LogD (pH = 7.4): 0.82898676
• Log P: 0.8289868
• 摩尔折射率: 82.9622 cm^3
• 极化性: 31.492168 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 0.39
• LOG S: -1.67
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6