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

• ChemBase编号: 697835
• 分子式: C29H35N5O4
• 平均质量: 517.6193
• 单一同位素质量: 517.26890463
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1onc(c1)c1ccccc1)CC1CCC(=O)N1
• InChI: InChI=1S/C29H35N5O4/c1-32(21-24-10-11-28(35)30-24)20-22-6-5-9-25(18-22)37-17-16-33-12-14-34(15-13-33)29(36)27-19-26(31-38-27)23-7-3-2-4-8-23/h2-9,18-19,24H,10-17,20-21H2,1H3,(H,30,35)
• InChIKey: SSXYEFQLJORSLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({methyl[(3-{2-[4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({methyl[(3-{2-[4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amino}methyl)pyrrolidin-2-one
• 别名: 5-({methyl[3-(2-{4-[(3-phenyl-5-isoxazolyl)carbonyl]-1-piperazinyl}ethoxy)benzyl]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): -1.1438397
• LogD (pH = 7.4): 1.3612633
• Log P: 2.3300593
• 摩尔折射率: 146.1176 cm^3
• 极化性: 57.11726 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: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.14
• LOG S: -2.55
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 10