2-{[2-(2-chlorophenyl)-2-hydroxyethyl]amino}-N-[4-(N-methylacetamido)phenyl]acetamide

• ChemBase编号: 399108
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: N(C(=O)C)(c1ccc(NC(=O)CNCC(c2c(Cl)cccc2)O)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)N(C(=O)C)C)CNCC(c1ccccc1Cl)O
• InChI: InChI=1S/C19H22ClN3O3/c1-13(24)23(2)15-9-7-14(8-10-15)22-19(26)12-21-11-18(25)16-5-3-4-6-17(16)20/h3-10,18,21,25H,11-12H2,1-2H3,(H,22,26)
• InChIKey: SXYPDHVSZIMLSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2-chlorophenyl)-2-hydroxyethyl]amino}-N-[4-(N-methylacetamido)phenyl]acetamide
• IUPAC传统名: 2-{[2-(2-chlorophenyl)-2-hydroxyethyl]amino}-N-[4-(N-methylacetamido)phenyl]acetamide
• 别名: N-{4-[acetyl(methyl)amino]phenyl}-2-{[2-(2-chlorophenyl)-2-hydroxyethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.426955
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.78753406
• LogD (pH = 7.4): 0.93200755
• Log P: 1.519366
• 摩尔折射率: 102.4141 cm^3
• 极化性: 39.229485 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 1.37
• LOG S: -3.11
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7