4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methylpiperazin-2-one

• ChemBase编号: 847430
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: n1c(oc(c1CN1CC(=O)N(CC1)C)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)CN1CCN(C(=O)C1)C)C
• InChI: InChI=1S/C18H21N3O5/c1-11-13(8-21-5-4-20(2)16(22)9-21)19-18(26-11)12-6-14(23-3)17-15(7-12)24-10-25-17/h6-7H,4-5,8-10H2,1-3H3
• InChIKey: NOGUPRAOLQHTFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methylpiperazin-2-one
• IUPAC传统名: 4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methylpiperazin-2-one
• 别名: 4-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methylpiperazin-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.38567507
• LogD (pH = 7.4): 0.5717943
• Log P: 0.57476753
• 摩尔折射率: 103.0005 cm^3
• 极化性: 36.435547 Å^3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.9
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 4