N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide

• ChemBase编号: 746770
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(CN(C(=O)CN2CCN(c3cc(ccc3)C)CC2)C)c(onc1C)C
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CC(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C20H28N4O2/c1-15-6-5-7-18(12-15)24-10-8-23(9-11-24)14-20(25)22(4)13-19-16(2)21-26-17(19)3/h5-7,12H,8-11,13-14H2,1-4H3
• InChIKey: XAAXRIRELYFPEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1101701
• LogD (pH = 7.4): 1.9463902
• Log P: 1.9801735
• 摩尔折射率: 105.0739 cm^3
• 极化性: 39.071804 Å^3
• 极化表面积: 52.82 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: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.46
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5