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

• ChemBase编号: 728230
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c1(nnc(o1)C)CN(C(=O)CC(c1cc(Cl)ccc1)c1ccccc1)C
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C20H20ClN3O2/c1-14-22-23-19(26-14)13-24(2)20(25)12-18(15-7-4-3-5-8-15)16-9-6-10-17(21)11-16/h3-11,18H,12-13H2,1-2H3
• InChIKey: UYAUFTHYKUSOCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(3-chlorophenyl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-phenylpropanamide
• 别名: 3-(3-chlorophenyl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-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): 2.622984
• LogD (pH = 7.4): 2.6229842
• Log P: 2.6229842
• 摩尔折射率: 102.3365 cm^3
• 极化性: 38.67112 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: 1.78
• LOG S: -4.08
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6