3-(3-fluorophenyl)-4-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-2-one

• ChemBase编号: 771657
• 分子式: C23H22FN3O5
• 平均质量: 439.4362832
• 单一同位素质量: 439.15434904
• SMILES: N1(C(=O)c2noc(c2)COc2c(cc(cc2)C)OC)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)N1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C23H22FN3O5/c1-14-6-7-19(20(10-14)30-2)31-13-17-12-18(26-32-17)23(29)27-9-8-25-22(28)21(27)15-4-3-5-16(24)11-15/h3-7,10-12,21H,8-9,13H2,1-2H3,(H,25,28)
• InChIKey: WMAZLRFRZDPEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-({5-[(2-methoxy-4-methylphenoxy)methyl]-3-isoxazolyl}carbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.389735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.66651
• LogD (pH = 7.4): 2.6665063
• Log P: 2.66651
• 摩尔折射率: 113.8663 cm^3
• 极化性: 42.755054 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.69
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5