N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 391290
• 分子式: C21H32N4O4
• 平均质量: 404.50318
• 单一同位素质量: 404.24235552
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(no2)CC(C)C)C1)CCCN1C(=O)CCC1
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)C1CCC(=O)N(C1)CCCN1CCCC1=O)C
• InChI: InChI=1S/C21H32N4O4/c1-15(2)11-17-12-18(29-23-17)13-22-21(28)16-6-7-20(27)25(14-16)10-4-9-24-8-3-5-19(24)26/h12,15-16H,3-11,13-14H2,1-2H3,(H,22,28)
• InChIKey: OUHHSFJWYNRQIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-[(3-isobutyl-5-isoxazolyl)methyl]-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.432192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.01096726
• LogD (pH = 7.4): -0.0109645575
• Log P: -0.010964162
• 摩尔折射率: 108.9115 cm^3
• 极化性: 41.61095 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.31
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 8