2-(3-chloro-4-hydroxyphenyl)-N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)acetamide

• ChemBase编号: 576970
• 分子式: C18H22ClNO3
• 平均质量: 335.82518
• 单一同位素质量: 335.12882125
• SMILES: N(C(=O)Cc1cc(c(cc1)O)Cl)(C(C(C)C)C)Cc1occc1
• Canonical SMILES: CC(C(N(C(=O)Cc1ccc(c(c1)Cl)O)Cc1ccco1)C)C
• InChI: InChI=1S/C18H22ClNO3/c1-12(2)13(3)20(11-15-5-4-8-23-15)18(22)10-14-6-7-17(21)16(19)9-14/h4-9,12-13,21H,10-11H2,1-3H3
• InChIKey: UFUDXEZTLJHLSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)acetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)acetamide
• 别名: 2-(3-chloro-4-hydroxyphenyl)-N-(1,2-dimethylpropyl)-N-(2-furylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 7.9332542
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9958932
• LogD (pH = 7.4): 3.8867855
• Log P: 3.9974809
• 摩尔折射率: 90.9334 cm^3
• 极化性: 35.22347 Å^3
• 极化表面积: 53.68 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: 3.61
• LOG S: -4.15
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 6