N,N-dimethyl-2-(4-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)acetamide

• ChemBase编号: 385073
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(nc(c(o1)C)CN1CCN(CC(=O)N(C)C)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N(C)C)CN1CCN(CC1)Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C23H28N4O2/c1-17-21(15-26-11-13-27(14-12-26)16-22(28)25(2)3)24-23(29-17)20-10-6-8-18-7-4-5-9-19(18)20/h4-10H,11-16H2,1-3H3
• InChIKey: BGFJHCOJENJLBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(4-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)acetamide
• IUPAC传统名: N,N-dimethyl-2-(4-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)acetamide
• 别名: N,N-dimethyl-2-(4-{[5-methyl-2-(1-naphthyl)-1,3-oxazol-4-yl]methyl}-1-piperazinyl)acetamide

理论计算性质

JChem

• Log P: 2.1173265
• 摩尔折射率: 125.2397 cm^3
• 极化性: 45.994602 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7418978
• LogD (pH = 7.4): 2.007322

Provided by Chembridge

• Log P: 3.32
• LOG S: -1.27
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0