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

• ChemBase编号: 772602
• 分子式: C19H18ClN3O2
• 平均质量: 355.81812
• 单一同位素质量: 355.10875451
• SMILES: n1nc(oc1CNC(=O)CC(c1cc(Cl)ccc1)c1ccccc1)C
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C19H18ClN3O2/c1-13-22-23-19(25-13)12-21-18(24)11-17(14-6-3-2-4-7-14)15-8-5-9-16(20)10-15/h2-10,17H,11-12H2,1H3,(H,21,24)
• InChIKey: IQRJKSFTJARKPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1116085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3993077
• LogD (pH = 7.4): 2.3993006
• Log P: 2.399308
• 摩尔折射率: 97.4398 cm^3
• 极化性: 36.833755 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 1.77
• LOG S: -5.15
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6