1-(dimethyl-1,3-oxazole-4-carbonyl)-4-(3-methoxybenzoyl)piperazine

• ChemBase编号: 864480
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(nc(oc1C)C)C(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1nc(oc1C)C
• InChI: InChI=1S/C18H21N3O4/c1-12-16(19-13(2)25-12)18(23)21-9-7-20(8-10-21)17(22)14-5-4-6-15(11-14)24-3/h4-6,11H,7-10H2,1-3H3
• InChIKey: FHTOGVWEBCJOBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-oxazole-4-carbonyl)-4-(3-methoxybenzoyl)piperazine
• IUPAC传统名: 1-(dimethyl-1,3-oxazole-4-carbonyl)-4-(3-methoxybenzoyl)piperazine
• 别名: 1-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-4-(3-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6921229
• LogD (pH = 7.4): 0.6921231
• Log P: 0.6921231
• 摩尔折射率: 92.3126 cm^3
• 极化性: 34.333057 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.95
• LOG S: -2.2
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3