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

• ChemBase编号: 854219
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: c1(nnc(o1)CCC(=O)NC(COC)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: COCC(NC(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H24ClN3O3/c1-13(12-25-2)21-16(24)8-9-17-22-23-18(26-17)19(10-3-11-19)14-4-6-15(20)7-5-14/h4-7,13H,3,8-12H2,1-2H3,(H,21,24)
• InChIKey: RZVXNZQDCDSEMS-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-(1-methoxypropan-2-yl)propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(1-methoxypropan-2-yl)propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(2-methoxy-1-methylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.846514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3302386
• LogD (pH = 7.4): 2.3302386
• Log P: 2.3302386
• 摩尔折射率: 110.8349 cm^3
• 极化性: 38.290695 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -5.28
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7