1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]piperazine

• ChemBase编号: 542645
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(C(=O)N2CCN(c3nonc3C)CC2)onc(c1)CCc1ccccc1
• Canonical SMILES: O=C(c1onc(c1)CCc1ccccc1)N1CCN(CC1)c1nonc1C
• InChI: InChI=1S/C19H21N5O3/c1-14-18(22-27-20-14)23-9-11-24(12-10-23)19(25)17-13-16(21-26-17)8-7-15-5-3-2-4-6-15/h2-6,13H,7-12H2,1H3
• InChIKey: IXSMRKBTBVIGHA-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-(2-phenylethyl)-1,2-oxazole-5-carbonyl]piperazine
• IUPAC传统名: 1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]piperazine
• 别名: 1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-{[3-(2-phenylethyl)-5-isoxazolyl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0189753
• LogD (pH = 7.4): 2.0189762
• Log P: 2.0189762
• 摩尔折射率: 101.9879 cm^3
• 极化性: 36.588463 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: 1.49
• LOG S: -4.57
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 5