3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(1,2-oxazol-3-ylmethyl)propanamide

• ChemBase编号: 421481
• 分子式: C20H21ClN4O3
• 平均质量: 400.85874
• 单一同位素质量: 400.13021823
• SMILES: c1(nnc(o1)CCC(=O)N(Cc1nocc1)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CN(C(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)Cc1ccon1
• InChI: InChI=1S/C20H21ClN4O3/c1-25(13-16-9-12-27-24-16)18(26)8-7-17-22-23-19(28-17)20(10-2-11-20)14-3-5-15(21)6-4-14/h3-6,9,12H,2,7-8,10-11,13H2,1H3
• InChIKey: KBLJUDDUHMSSAG-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-methyl-N-(1,2-oxazol-3-ylmethyl)propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(1,2-oxazol-3-ylmethyl)propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(3-isoxazolylmethyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3548052
• LogD (pH = 7.4): 2.3548055
• Log P: 2.3548055
• 摩尔折射率: 115.8017 cm^3
• 极化性: 39.521805 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.66
• LOG S: -4.82
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 7