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

• ChemBase编号: 646983
• 分子式: C23H22FN3O5
• 平均质量: 439.4362832
• 单一同位素质量: 439.15434904
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)CN1C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C23H22FN3O5/c1-13-17(11-27-7-6-25-22(28)20(27)14-4-3-5-16(24)8-14)26-23(32-13)15-9-18(29-2)21-19(10-15)30-12-31-21/h3-5,8-10,20H,6-7,11-12H2,1-2H3,(H,25,28)
• InChIKey: UZMMYPLZWUBXDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.863477
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3905807
• LogD (pH = 7.4): 2.4296975
• Log P: 2.4302227
• 摩尔折射率: 122.6781 cm^3
• 极化性: 43.854786 Å^3
• 极化表面积: 86.06 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: 7
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.37
• 极化表面积: 86.06 Å^2
• 可自由旋转的化学键: 4