(2S)-1-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-methyl-2-phenylpiperazine

• ChemBase编号: 384921
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: N1(C(=O)c2noc(c2)COc2c(cc(cc2)C)OC)[C@H](CN(CC1)C)c1ccccc1
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)N1CCN(C[C@@H]1c1ccccc1)C
• InChI: InChI=1S/C24H27N3O4/c1-17-9-10-22(23(13-17)29-3)30-16-19-14-20(25-31-19)24(28)27-12-11-26(2)15-21(27)18-7-5-4-6-8-18/h4-10,13-14,21H,11-12,15-16H2,1-3H3/t21-/m1/s1
• InChIKey: DNIFFDXXODLACY-OAQYLSRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.37556
• LogD (pH = 7.4): 3.4333606
• Log P: 3.4955468
• 摩尔折射率: 118.7904 cm^3
• 极化性: 45.147575 Å^3
• 极化表面积: 68.04 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: 0
• Log P: 3.63
• LOG S: -3.82
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5