N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 503321
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCC1CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)CNC(=O)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C21H22N4O4/c1-2-25-12-14(8-20(25)26)10-23-21(27)18-9-16(29-24-18)13-28-19-5-3-4-15-11-22-7-6-17(15)19/h3-7,9,11,14H,2,8,10,12-13H2,1H3,(H,23,27)
• InChIKey: ATDKTSQOYRCDLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]-5-[(5-isoquinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5039253
• LogD (pH = 7.4): 0.545301
• Log P: 0.5458679
• 摩尔折射率: 106.2931 cm^3
• 极化性: 41.25797 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.54
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6