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

• ChemBase编号: 847472
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c1(nonc1C)CN(C(=O)CC(c1c(Cl)cccc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1nonc1C)C)CC(c1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C20H20ClN3O2/c1-14-19(23-26-22-14)13-24(2)20(25)12-17(15-8-4-3-5-9-15)16-10-6-7-11-18(16)21/h3-11,17H,12-13H2,1-2H3
• InChIKey: MEVBNFWDFOCESD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2470005
• LogD (pH = 7.4): 3.2470005
• Log P: 3.2470005
• 摩尔折射率: 102.0831 cm^3
• 极化性: 38.6781 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.09
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6