5-[({[3-(2-{4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 844765
• 分子式: C26H37N5O4
• 平均质量: 483.60308
• 单一同位素质量: 483.28455469
• SMILES: c1(CC(=O)N2CCN(CC2)CCOc2cc(CN(CC3NC(=O)CC3)C)ccc2)c(onc1C)C
• Canonical SMILES: O=C1CCC(N1)CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)Cc1c(C)noc1C)C
• InChI: InChI=1S/C26H37N5O4/c1-19-24(20(2)35-28-19)16-26(33)31-11-9-30(10-12-31)13-14-34-23-6-4-5-21(15-23)17-29(3)18-22-7-8-25(32)27-22/h4-6,15,22H,7-14,16-18H2,1-3H3,(H,27,32)
• InChIKey: QLNSDYSJOQFQNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[3-(2-{4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-[({[3-(2-{4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• 别名: 5-{[[3-(2-{4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-1-piperazinyl}ethoxy)benzyl](methyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.288274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1825895
• LogD (pH = 7.4): -0.32304502
• Log P: 0.6880793
• 摩尔折射率: 135.2685 cm^3
• 极化性: 51.75532 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.14
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 10