3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}propanamide

• ChemBase编号: 502715
• 分子式: C21H24ClN5O2S
• 平均质量: 445.96556
• 单一同位素质量: 445.13392371
• SMILES: c1(nnc(o1)CCC(=O)NCCSc1n(ccn1)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)NCCSc1nccn1C
• InChI: InChI=1S/C21H24ClN5O2S/c1-27-13-11-24-20(27)30-14-12-23-17(28)7-8-18-25-26-19(29-18)21(9-2-10-21)15-3-5-16(22)6-4-15/h3-6,11,13H,2,7-10,12,14H2,1H3,(H,23,28)
• InChIKey: VFKYILSAPRQVLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.882577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.742707
• LogD (pH = 7.4): 2.9174612
• Log P: 2.9203477
• 摩尔折射率: 129.7485 cm^3
• 极化性: 45.149014 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -7.2
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 9