1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 542683
• 分子式: C14H17ClN2O3
• 平均质量: 296.74938
• 单一同位素质量: 296.09277009
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C14H17ClN2O3/c1-9-8-16-13(19)4-5-17(9)14(20)7-10-2-3-12(18)11(15)6-10/h2-3,6,9,18H,4-5,7-8H2,1H3,(H,16,19)
• InChIKey: WFWUNHIKLPGWER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-2-methyl-1,4-diazepan-5-one
• 别名: 1-[(3-chloro-4-hydroxyphenyl)acetyl]-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 7.933253
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.92707497
• LogD (pH = 7.4): 0.8179668
• Log P: 0.92866254
• 摩尔折射率: 75.7196 cm^3
• 极化性: 29.300932 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.09
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2