4-chloro-N,N-diethyl-3-[2-(2-hydroxyphenoxy)acetamido]benzamide

• ChemBase编号: 847831
• 分子式: C19H21ClN2O4
• 平均质量: 376.83404
• 单一同位素质量: 376.11898484
• SMILES: C(=O)(c1cc(NC(=O)COc2c(O)cccc2)c(cc1)Cl)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)COc1ccccc1O)Cl)CC
• InChI: InChI=1S/C19H21ClN2O4/c1-3-22(4-2)19(25)13-9-10-14(20)15(11-13)21-18(24)12-26-17-8-6-5-7-16(17)23/h5-11,23H,3-4,12H2,1-2H3,(H,21,24)
• InChIKey: PADYXZHMEJITOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-diethyl-3-[2-(2-hydroxyphenoxy)acetamido]benzamide
• IUPAC传统名: 4-chloro-N,N-diethyl-3-[2-(2-hydroxyphenoxy)acetamido]benzamide
• 别名: 4-chloro-N,N-diethyl-3-{[(2-hydroxyphenoxy)acetyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 9.917497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0399308
• LogD (pH = 7.4): 3.0386398
• Log P: 3.0399475
• 摩尔折射率: 102.0378 cm^3
• 极化性: 38.20693 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.58
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7