3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanamide

• ChemBase编号: 688729
• 分子式: C20H20ClN3O3
• 平均质量: 385.8441
• 单一同位素质量: 385.1193192
• SMILES: c1(nonc1C)CN(C(=O)CC(c1c(Cl)cccc1)c1cc(O)ccc1)C
• Canonical SMILES: Oc1cccc(c1)C(c1ccccc1Cl)CC(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C20H20ClN3O3/c1-13-19(23-27-22-13)12-24(2)20(26)11-17(14-6-5-7-15(25)10-14)16-8-3-4-9-18(16)21/h3-10,17,25H,11-12H2,1-2H3
• InChIKey: ZCSZXRVXPOCTEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanamide
• 别名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.438564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9433854
• LogD (pH = 7.4): 2.9395025
• Log P: 2.9434352
• 摩尔折射率: 104.064 cm^3
• 极化性: 39.30571 Å^3
• 极化表面积: 79.46 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: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.29
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6