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

• ChemBase编号: 694243
• 分子式: C17H16ClN3O2S
• 平均质量: 361.84584
• 单一同位素质量: 361.06517545
• SMILES: c1(nnc(o1)CCC(=O)NCc1cc(Cl)ccc1)c1sc(cc1)C
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccc(s1)C)NCc1cccc(c1)Cl
• InChI: InChI=1S/C17H16ClN3O2S/c1-11-5-6-14(24-11)17-21-20-16(23-17)8-7-15(22)19-10-12-3-2-4-13(18)9-12/h2-6,9H,7-8,10H2,1H3,(H,19,22)
• InChIKey: KWNMPKHJUFCQGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.297874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0956433
• LogD (pH = 7.4): 3.0956433
• Log P: 3.0956433
• 摩尔折射率: 105.5017 cm^3
• 极化性: 36.224495 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: 2.58
• LOG S: -5.65
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6