1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-(3-{[4-(propan-2-yl)phenyl]methyl}-1,2-oxazole-5-carbonyl)piperazine

• ChemBase编号: 486978
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1(C(=O)N2CCN(c3nonc3C)CC2)cc(no1)Cc1ccc(cc1)C(C)C
• Canonical SMILES: O=C(c1onc(c1)Cc1ccc(cc1)C(C)C)N1CCN(CC1)c1nonc1C
• InChI: InChI=1S/C21H25N5O3/c1-14(2)17-6-4-16(5-7-17)12-18-13-19(28-23-18)21(27)26-10-8-25(9-11-26)20-15(3)22-29-24-20/h4-7,13-14H,8-12H2,1-3H3
• InChIKey: UDQQIAUEGFRBDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-(3-{[4-(propan-2-yl)phenyl]methyl}-1,2-oxazole-5-carbonyl)piperazine
• IUPAC传统名: 1-{3-[(4-isopropylphenyl)methyl]-1,2-oxazole-5-carbonyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine
• 别名: 1-{[3-(4-isopropylbenzyl)-5-isoxazolyl]carbonyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8194163
• LogD (pH = 7.4): 2.8194168
• Log P: 2.8194168
• 摩尔折射率: 111.5777 cm^3
• 极化性: 40.24712 Å^3
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.76
• LOG S: -5.35
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 4